N,N-dibutyl-1-[4-[[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[4-(4-chlorophenyl)phenyl]sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;trihydrate

C124H145Cl2N17O17S4 — CID 161269871

IUPACN,N-dibutyl-1-[4-[[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[4-(4-chlorophenyl)phenyl]sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;trihydrate
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NS(=O)c3c(-c4ccccc4)noc3C)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NS(=O)c3ccc(-c4ccc(Cl)cc4)cc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NS(=O)c3ccc(CNC(=O)c4ccc(Cl)cc4)s3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.O.O.O
InChIInChI=1S/C42H47ClN6O5S2.C42H46ClN5O4S.C40H46N6O5S.3H2O/c1-4-6-20-47(21-7-5-2)42(53)37-22-28(3)49(45-37)38-18-16-33(24-36(38)41(52)48-26-31-11-9-8-10-30(31)23-34(48)27-50)46-56(54)39-19-17-35(55-39)25-44-40(51)29-12-14-32(43)15-13-29;1-4-6-22-46(23-7-5-2)42(51)39-24-29(3)48(44-39)40-21-18-35(45-53(52)37-19-14-31(15-20-37)30-12-16-34(43)17-13-30)26-38(40)41(50)47-27-33-11-9-8-10-32(33)25-36(47)28-49;1-5-7-20-44(21-8-6-2)40(49)35-22-27(3)46(41-35)36-19-18-32(43-52(50)38-28(4)51-42-37(38)29-14-10-9-11-15-29)24-34(36)39(48)45-25-31-17-13-12-16-30(31)23-33(45)26-47;;;/h8-19,22,24,34,46,50H,4-7,20-21,23,25-27H2,1-3H3,(H,44,51);8-21,24,26,36,45,49H,4-7,22-23,25,27-28H2,1-3H3;9-19,22,24,33,43,47H,5-8,20-21,23,25-26H2,1-4H3;3*1H2/t34-,56?;36-,53?;33-,52?;;;/m000.../s1
InChIKeyDEUHTYSYLHHAPZ-HRRDFCFMSA-N
MW2344.80 g/mol
LogP20.21
Rot. Bonds44

About N,N-dibutyl-1-[4-[[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[4-(4-chlorophenyl)phenyl]sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;trihydrate

N,N-dibutyl-1-[4-[[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[4-(4-chlorophenyl)phenyl]sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;trihydrate (PubChem CID 161269871) has the molecular formula C124H145Cl2N17O17S4 and a molecular weight of 2344.80 g/mol. Its IUPAC name is N,N-dibutyl-1-[4-[[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[4-(4-chlorophenyl)phenyl]sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;trihydrate.

Molecular Properties

Compound NameN,N-dibutyl-1-[4-[[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[4-(4-chlorophenyl)phenyl]sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;trihydrate
PubChem CID161269871
Molecular FormulaC124H145Cl2N17O17S4
Molecular Weight2344.80 g/mol
Exact Mass2341.93
IUPAC NameN,N-dibutyl-1-[4-[[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[4-(4-chlorophenyl)phenyl]sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;trihydrate
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NS(=O)c3c(-c4ccccc4)noc3C)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NS(=O)c3ccc(-c4ccc(Cl)cc4)cc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NS(=O)c3ccc(CNC(=O)c4ccc(Cl)cc4)s3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.O.O.O
InChIInChI=1S/C42H47ClN6O5S2.C42H46ClN5O4S.C40H46N6O5S.3H2O/c1-4-6-20-47(21-7-5-2)42(53)37-22-28(3)49(45-37)38-18-16-33(24-36(38)41(52)48-26-31-11-9-8-10-30(31)23-34(48)27-50)46-56(54)39-19-17-35(55-39)25-44-40(51)29-12-14-32(43)15-13-29;1-4-6-22-46(23-7-5-2)42(51)39-24-29(3)48(44-39)40-21-18-35(45-53(52)37-19-14-31(15-20-37)30-12-16-34(43)17-13-30)26-38(40)41(50)47-27-33-11-9-8-10-32(33)25-36(47)28-49;1-5-7-20-44(21-8-6-2)40(49)35-22-27(3)46(41-35)36-19-18-32(43-52(50)38-28(4)51-42-37(38)29-14-10-9-11-15-29)24-34(36)39(48)45-25-31-17-13-12-16-30(31)23-33(45)26-47;;;/h8-19,22,24,34,46,50H,4-7,20-21,23,25-27H2,1-3H3,(H,44,51);8-21,24,26,36,45,49H,4-7,22-23,25,27-28H2,1-3H3;9-19,22,24,33,43,47H,5-8,20-21,23,25-26H2,1-4H3;3*1H2/t34-,56?;36-,53?;33-,52?;;;/m000.../s1
InChIKeyDEUHTYSYLHHAPZ-HRRDFCFMSA-N
XLogP20.21
TPSA472.94 Ų
H-Bond Donors7
H-Bond Acceptors22
Rotatable Bonds44
Heavy Atoms164
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002344.80
LogP ≤ 520.21
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1022

Analyze N,N-dibutyl-1-[4-[[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[4-(4-chlorophenyl)phenyl]sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;trihydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1-[4-[[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[4-(4-chlorophenyl)phenyl]sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;trihydrate?
The IUPAC name of N,N-dibutyl-1-[4-[[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[4-(4-chlorophenyl)phenyl]sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;trihydrate (CID 161269871) is N,N-dibutyl-1-[4-[[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[4-(4-chlorophenyl)phenyl]sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;trihydrate.
What is the SMILES notation for N,N-dibutyl-1-[4-[[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[4-(4-chlorophenyl)phenyl]sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;trihydrate?
The canonical SMILES for N,N-dibutyl-1-[4-[[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[4-(4-chlorophenyl)phenyl]sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;trihydrate is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NS(=O)c3c(-c4ccccc4)noc3C)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NS(=O)c3ccc(-c4ccc(Cl)cc4)cc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NS(=O)c3ccc(CNC(=O)c4ccc(Cl)cc4)s3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.O.O.O.
What is the InChIKey of N,N-dibutyl-1-[4-[[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[4-(4-chlorophenyl)phenyl]sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;trihydrate?
The InChIKey is DEUHTYSYLHHAPZ-HRRDFCFMSA-N. The full InChI is InChI=1S/C42H47ClN6O5S2.C42H46ClN5O4S.C40H46N6O5S.3H2O/c1-4-6-20-47(21-7-5-2)42(53)37-22-28(3)49(45-37)38-18-16-33(24-36(38)41(52)48-26-31-11-9-8-10-30(31)23-34(48)27-50)46-56(54)39-19-17-35(55-39)25-44-40(51)29-12-14-32(43)15-13-29;1-4-6-22-46(23-7-5-2)42(51)39-24-29(3)48(44-39)40-21-18-35(45-53(52)37-19-14-31(15-20-37)30-12-16-34(43)17-13-30)26-38(40)41(50)47-27-33-11-9-8-10-32(33)25-36(47)28-49;1-5-7-20-44(21-8-6-2)40(49)35-22-27(3)46(41-35)36-19-18-32(43-52(50)38-28(4)51-42-37(38)29-14-10-9-11-15-29)24-34(36)39(48)45-25-31-17-13-12-16-30(31)23-33(45)26-47;;;/h8-19,22,24,34,46,50H,4-7,20-21,23,25-27H2,1-3H3,(H,44,51);8-21,24,26,36,45,49H,4-7,22-23,25,27-28H2,1-3H3;9-19,22,24,33,43,47H,5-8,20-21,23,25-26H2,1-4H3;3*1H2/t34-,56?;36-,53?;33-,52?;;;/m000.../s1.
What are the key properties of N,N-dibutyl-1-[4-[[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[4-(4-chlorophenyl)phenyl]sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;trihydrate?
N,N-dibutyl-1-[4-[[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[4-(4-chlorophenyl)phenyl]sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;trihydrate has a molecular weight of 2344.80 g/mol, XLogP of 20.21, 44 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-1-[4-[[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[4-(4-chlorophenyl)phenyl]sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;trihydrate is sourced from PubChem (CID 161269871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).