1-[4-(2,1,3-benzoxadiazol-4-ylsulfinylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)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-[[4-(4-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;trihydrate

C118H140FN17O17S4 — CID 159664934

IUPAC1-[4-(2,1,3-benzoxadiazol-4-ylsulfinylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)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-[[4-(4-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;trihydrate
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NS(=O)c3ccc(Oc4ccc(C)cc4)cc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NS(=O)c3cccc4nonc34)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NS(=O)c3sc4ccc(F)cc4c3C)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.O.O.O
InChIInChI=1S/C43H49N5O5S.C39H44FN5O4S2.C36H41N7O5S.3H2O/c1-5-7-23-46(24-8-6-2)43(51)40-25-31(4)48(44-40)41-22-15-34(27-39(41)42(50)47-28-33-12-10-9-11-32(33)26-35(47)29-49)45-54(52)38-20-18-37(19-21-38)53-36-16-13-30(3)14-17-36;1-5-7-17-43(18-8-6-2)38(48)34-19-25(3)45(41-34)35-15-14-30(42-51(49)39-26(4)32-21-29(40)13-16-36(32)50-39)22-33(35)37(47)44-23-28-12-10-9-11-27(28)20-31(44)24-46;1-4-6-17-41(18-7-5-2)36(46)31-19-24(3)43(37-31)32-16-15-27(40-49(47)33-14-10-13-30-34(33)39-48-38-30)21-29(32)35(45)42-22-26-12-9-8-11-25(26)20-28(42)23-44;;;/h9-22,25,27,35,45,49H,5-8,23-24,26,28-29H2,1-4H3;9-16,19,21-22,31,42,46H,5-8,17-18,20,23-24H2,1-4H3;8-16,19,21,28,40,44H,4-7,17-18,20,22-23H2,1-3H3;3*1H2/t35-,54?;31-,51?;28-,49?;;;/m000.../s1
InChIKeyINSIYOUGKLLLRW-GHZASJKISA-N
MW2215.79 g/mol
LogP18.58
Rot. Bonds41

About 1-[4-(2,1,3-benzoxadiazol-4-ylsulfinylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)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-[[4-(4-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;trihydrate

1-[4-(2,1,3-benzoxadiazol-4-ylsulfinylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)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-[[4-(4-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;trihydrate (PubChem CID 159664934) has the molecular formula C118H140FN17O17S4 and a molecular weight of 2215.79 g/mol. Its IUPAC name is 1-[4-(2,1,3-benzoxadiazol-4-ylsulfinylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)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-[[4-(4-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;trihydrate.

Molecular Properties

Compound Name1-[4-(2,1,3-benzoxadiazol-4-ylsulfinylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)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-[[4-(4-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;trihydrate
PubChem CID159664934
Molecular FormulaC118H140FN17O17S4
Molecular Weight2215.79 g/mol
Exact Mass2213.95
IUPAC Name1-[4-(2,1,3-benzoxadiazol-4-ylsulfinylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)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-[[4-(4-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;trihydrate
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NS(=O)c3ccc(Oc4ccc(C)cc4)cc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NS(=O)c3cccc4nonc34)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NS(=O)c3sc4ccc(F)cc4c3C)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.O.O.O
InChIInChI=1S/C43H49N5O5S.C39H44FN5O4S2.C36H41N7O5S.3H2O/c1-5-7-23-46(24-8-6-2)43(51)40-25-31(4)48(44-40)41-22-15-34(27-39(41)42(50)47-28-33-12-10-9-11-32(33)26-35(47)29-49)45-54(52)38-20-18-37(19-21-38)53-36-16-13-30(3)14-17-36;1-5-7-17-43(18-8-6-2)38(48)34-19-25(3)45(41-34)35-15-14-30(42-51(49)39-26(4)32-21-29(40)13-16-36(32)50-39)22-33(35)37(47)44-23-28-12-10-9-11-27(28)20-31(44)24-46;1-4-6-17-41(18-7-5-2)36(46)31-19-24(3)43(37-31)32-16-15-27(40-49(47)33-14-10-13-30-34(33)39-48-38-30)21-29(32)35(45)42-22-26-12-9-8-11-25(26)20-28(42)23-44;;;/h9-22,25,27,35,45,49H,5-8,23-24,26,28-29H2,1-4H3;9-16,19,21-22,31,42,46H,5-8,17-18,20,23-24H2,1-4H3;8-16,19,21,28,40,44H,4-7,17-18,20,22-23H2,1-3H3;3*1H2/t35-,54?;31-,51?;28-,49?;;;/m000.../s1
InChIKeyINSIYOUGKLLLRW-GHZASJKISA-N
XLogP18.58
TPSA465.96 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds41
Heavy Atoms157
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002215.79
LogP ≤ 518.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Analyze 1-[4-(2,1,3-benzoxadiazol-4-ylsulfinylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)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-[[4-(4-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;trihydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,1,3-benzoxadiazol-4-ylsulfinylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)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-[[4-(4-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;trihydrate?
The IUPAC name of 1-[4-(2,1,3-benzoxadiazol-4-ylsulfinylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)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-[[4-(4-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;trihydrate (CID 159664934) is 1-[4-(2,1,3-benzoxadiazol-4-ylsulfinylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)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-[[4-(4-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;trihydrate.
What is the SMILES notation for 1-[4-(2,1,3-benzoxadiazol-4-ylsulfinylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)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-[[4-(4-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;trihydrate?
The canonical SMILES for 1-[4-(2,1,3-benzoxadiazol-4-ylsulfinylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)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-[[4-(4-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;trihydrate is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NS(=O)c3ccc(Oc4ccc(C)cc4)cc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NS(=O)c3cccc4nonc34)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NS(=O)c3sc4ccc(F)cc4c3C)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.O.O.O.
What is the InChIKey of 1-[4-(2,1,3-benzoxadiazol-4-ylsulfinylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)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-[[4-(4-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;trihydrate?
The InChIKey is INSIYOUGKLLLRW-GHZASJKISA-N. The full InChI is InChI=1S/C43H49N5O5S.C39H44FN5O4S2.C36H41N7O5S.3H2O/c1-5-7-23-46(24-8-6-2)43(51)40-25-31(4)48(44-40)41-22-15-34(27-39(41)42(50)47-28-33-12-10-9-11-32(33)26-35(47)29-49)45-54(52)38-20-18-37(19-21-38)53-36-16-13-30(3)14-17-36;1-5-7-17-43(18-8-6-2)38(48)34-19-25(3)45(41-34)35-15-14-30(42-51(49)39-26(4)32-21-29(40)13-16-36(32)50-39)22-33(35)37(47)44-23-28-12-10-9-11-27(28)20-31(44)24-46;1-4-6-17-41(18-7-5-2)36(46)31-19-24(3)43(37-31)32-16-15-27(40-49(47)33-14-10-13-30-34(33)39-48-38-30)21-29(32)35(45)42-22-26-12-9-8-11-25(26)20-28(42)23-44;;;/h9-22,25,27,35,45,49H,5-8,23-24,26,28-29H2,1-4H3;9-16,19,21-22,31,42,46H,5-8,17-18,20,23-24H2,1-4H3;8-16,19,21,28,40,44H,4-7,17-18,20,22-23H2,1-3H3;3*1H2/t35-,54?;31-,51?;28-,49?;;;/m000.../s1.
What are the key properties of 1-[4-(2,1,3-benzoxadiazol-4-ylsulfinylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)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-[[4-(4-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;trihydrate?
1-[4-(2,1,3-benzoxadiazol-4-ylsulfinylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)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-[[4-(4-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;trihydrate has a molecular weight of 2215.79 g/mol, XLogP of 18.58, 41 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,1,3-benzoxadiazol-4-ylsulfinylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)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-[[4-(4-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;trihydrate is sourced from PubChem (CID 159664934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).