N-[(2,4-dichlorophenyl)methyl]-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide

C25H25Cl2N3O4S — CID 118112526

IUPACN-[(2,4-dichlorophenyl)methyl]-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide
SMILESCc1cc(=O)oc(C)c1C(=O)N1CCN(Cc2ccc(C(=O)NCc3ccc(Cl)cc3Cl)s2)CC1
InChIInChI=1S/C25H25Cl2N3O4S/c1-15-11-22(31)34-16(2)23(15)25(33)30-9-7-29(8-10-30)14-19-5-6-21(35-19)24(32)28-13-17-3-4-18(26)12-20(17)27/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,28,32)
InChIKeyJWMGFIDWXTXLEX-UHFFFAOYSA-N
MW534.47 g/mol
LogP4.51
Rot. Bonds6

About N-[(2,4-dichlorophenyl)methyl]-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide

N-[(2,4-dichlorophenyl)methyl]-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide (PubChem CID 118112526) has the molecular formula C25H25Cl2N3O4S and a molecular weight of 534.47 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)methyl]-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide
PubChem CID118112526
Molecular FormulaC25H25Cl2N3O4S
Molecular Weight534.47 g/mol
Exact Mass533.09
IUPAC NameN-[(2,4-dichlorophenyl)methyl]-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide
SMILESCc1cc(=O)oc(C)c1C(=O)N1CCN(Cc2ccc(C(=O)NCc3ccc(Cl)cc3Cl)s2)CC1
InChIInChI=1S/C25H25Cl2N3O4S/c1-15-11-22(31)34-16(2)23(15)25(33)30-9-7-29(8-10-30)14-19-5-6-21(35-19)24(32)28-13-17-3-4-18(26)12-20(17)27/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,28,32)
InChIKeyJWMGFIDWXTXLEX-UHFFFAOYSA-N
XLogP4.51
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.47
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(2,4-dichlorophenyl)methyl]-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide with MolForge

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Related Compounds

US9776991, Example 33
CID 118113012
N-[2-[(2,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]-5-methylthiophene-2-carboxamide
CID 25161520
US9776991, Example 43
CID 118112664
US9776991, Example 60
CID 118112685
US9776991, Example 48
CID 118112977
US9776991, Example 131
CID 118112978
US9776991, Example 20
CID 118112803
US9776991, Example 27
CID 118112920
2,4-dichloro-N-[2-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]amino]-2-oxoethyl]benzamide
CID 16332023
US9776991, Example 71
CID 118112523
US9776991, Example 84
CID 118112530
US9776991, Example 80
CID 118112533

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methyl]-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide (CID 118112526) is N-[(2,4-dichlorophenyl)methyl]-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide is Cc1cc(=O)oc(C)c1C(=O)N1CCN(Cc2ccc(C(=O)NCc3ccc(Cl)cc3Cl)s2)CC1.
What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide?
The InChIKey is JWMGFIDWXTXLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N3O4S/c1-15-11-22(31)34-16(2)23(15)25(33)30-9-7-29(8-10-30)14-19-5-6-21(35-19)24(32)28-13-17-3-4-18(26)12-20(17)27/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,28,32).
What are the key properties of N-[(2,4-dichlorophenyl)methyl]-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide?
N-[(2,4-dichlorophenyl)methyl]-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide has a molecular weight of 534.47 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenyl)methyl]-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 118112526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).