N-[4-[4-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]benzoyl]phenyl]thiophene-2-carboxamide

C33H30N4O4S — CID 67687012

IUPACN-[4-[4-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]benzoyl]phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(C(=O)c2ccc(NC(=O)c3cccs3)cc2)cc1)c1ccc(N2CCN(C(=O)C3CC3)CC2)cc1
InChIInChI=1S/C33H30N4O4S/c38-30(23-7-13-27(14-8-23)35-32(40)29-2-1-21-42-29)22-5-11-26(12-6-22)34-31(39)24-9-15-28(16-10-24)36-17-19-37(20-18-36)33(41)25-3-4-25/h1-2,5-16,21,25H,3-4,17-20H2,(H,34,39)(H,35,40)
InChIKeyJVRXCXLCFBXLNB-UHFFFAOYSA-N
MW578.69 g/mol
LogP5.54
Rot. Bonds8

About N-[4-[4-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]benzoyl]phenyl]thiophene-2-carboxamide

N-[4-[4-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]benzoyl]phenyl]thiophene-2-carboxamide (PubChem CID 67687012) has the molecular formula C33H30N4O4S and a molecular weight of 578.69 g/mol. Its IUPAC name is N-[4-[4-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]benzoyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]benzoyl]phenyl]thiophene-2-carboxamide
PubChem CID67687012
Molecular FormulaC33H30N4O4S
Molecular Weight578.69 g/mol
Exact Mass578.20
IUPAC NameN-[4-[4-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]benzoyl]phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(C(=O)c2ccc(NC(=O)c3cccs3)cc2)cc1)c1ccc(N2CCN(C(=O)C3CC3)CC2)cc1
InChIInChI=1S/C33H30N4O4S/c38-30(23-7-13-27(14-8-23)35-32(40)29-2-1-21-42-29)22-5-11-26(12-6-22)34-31(39)24-9-15-28(16-10-24)36-17-19-37(20-18-36)33(41)25-3-4-25/h1-2,5-16,21,25H,3-4,17-20H2,(H,34,39)(H,35,40)
InChIKeyJVRXCXLCFBXLNB-UHFFFAOYSA-N
XLogP5.54
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.69
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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4-benzoyl-N-(4-piperidin-1-ylphenyl)benzamide
CID 7999170
4-iodo-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
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4-(2-methylpropoxy)-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]benzoyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[4-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]benzoyl]phenyl]thiophene-2-carboxamide (CID 67687012) is N-[4-[4-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]benzoyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[4-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]benzoyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[4-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]benzoyl]phenyl]thiophene-2-carboxamide is O=C(Nc1ccc(C(=O)c2ccc(NC(=O)c3cccs3)cc2)cc1)c1ccc(N2CCN(C(=O)C3CC3)CC2)cc1.
What is the InChIKey of N-[4-[4-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]benzoyl]phenyl]thiophene-2-carboxamide?
The InChIKey is JVRXCXLCFBXLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N4O4S/c38-30(23-7-13-27(14-8-23)35-32(40)29-2-1-21-42-29)22-5-11-26(12-6-22)34-31(39)24-9-15-28(16-10-24)36-17-19-37(20-18-36)33(41)25-3-4-25/h1-2,5-16,21,25H,3-4,17-20H2,(H,34,39)(H,35,40).
What are the key properties of N-[4-[4-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]benzoyl]phenyl]thiophene-2-carboxamide?
N-[4-[4-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]benzoyl]phenyl]thiophene-2-carboxamide has a molecular weight of 578.69 g/mol, XLogP of 5.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]benzoyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 67687012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).