4-(pyridine-4-carbonyl)-N-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)-1,4-diazepane-1-carboxamide

C20H25N5O4S2 — CID 46379780

IUPAC4-(pyridine-4-carbonyl)-N-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCCC2)s1)N1CCCN(C(=O)c2ccncc2)CC1
InChIInChI=1S/C20H25N5O4S2/c26-19(16-6-8-21-9-7-16)23-10-3-11-24(15-14-23)20(27)22-17-4-5-18(30-17)31(28,29)25-12-1-2-13-25/h4-9H,1-3,10-15H2,(H,22,27)
InChIKeyZJOSVLVQSIIXPI-UHFFFAOYSA-N
MW463.59 g/mol
LogP2.31
Rot. Bonds4

About 4-(pyridine-4-carbonyl)-N-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)-1,4-diazepane-1-carboxamide

4-(pyridine-4-carbonyl)-N-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)-1,4-diazepane-1-carboxamide (PubChem CID 46379780) has the molecular formula C20H25N5O4S2 and a molecular weight of 463.59 g/mol. Its IUPAC name is 4-(pyridine-4-carbonyl)-N-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(pyridine-4-carbonyl)-N-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)-1,4-diazepane-1-carboxamide
PubChem CID46379780
Molecular FormulaC20H25N5O4S2
Molecular Weight463.59 g/mol
Exact Mass463.13
IUPAC Name4-(pyridine-4-carbonyl)-N-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCCC2)s1)N1CCCN(C(=O)c2ccncc2)CC1
InChIInChI=1S/C20H25N5O4S2/c26-19(16-6-8-21-9-7-16)23-10-3-11-24(15-14-23)20(27)22-17-4-5-18(30-17)31(28,29)25-12-1-2-13-25/h4-9H,1-3,10-15H2,(H,22,27)
InChIKeyZJOSVLVQSIIXPI-UHFFFAOYSA-N
XLogP2.31
TPSA102.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.59
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(pyridine-4-carbonyl)-N-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)-1,4-diazepane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-cyclohexylacetyl)-N-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)-1,4-diazepane-1-carboxamide
CID 46379787
4-(cyclopropanecarbonyl)-N-(5-morpholin-4-ylsulfonylthiophen-2-yl)-1,4-diazepane-1-carboxamide
CID 50822475
[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 31793755
[4-(5-methylthiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-phenylmethanone
CID 110798201
4-N-cycloheptyl-1-N-(5-morpholin-4-ylsulfonylthiophen-2-yl)piperidine-1,4-dicarboxamide
CID 46379822
[4-(piperidine-1-carbonyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 31868528
5-[4-(pyridine-4-carbonyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid
CID 119146278
[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-pyridin-4-ylmethanone
CID 26757131
methyl 4-(pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate
CID 84549542
[4-(azepan-1-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 2444296
(4-methylphenyl)-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110798290
piperidin-1-yl-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 799715

Frequently Asked Questions

What is the IUPAC name of 4-(pyridine-4-carbonyl)-N-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(pyridine-4-carbonyl)-N-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)-1,4-diazepane-1-carboxamide (CID 46379780) is 4-(pyridine-4-carbonyl)-N-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(pyridine-4-carbonyl)-N-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(pyridine-4-carbonyl)-N-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)-1,4-diazepane-1-carboxamide is O=C(Nc1ccc(S(=O)(=O)N2CCCC2)s1)N1CCCN(C(=O)c2ccncc2)CC1.
What is the InChIKey of 4-(pyridine-4-carbonyl)-N-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)-1,4-diazepane-1-carboxamide?
The InChIKey is ZJOSVLVQSIIXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4S2/c26-19(16-6-8-21-9-7-16)23-10-3-11-24(15-14-23)20(27)22-17-4-5-18(30-17)31(28,29)25-12-1-2-13-25/h4-9H,1-3,10-15H2,(H,22,27).
What are the key properties of 4-(pyridine-4-carbonyl)-N-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)-1,4-diazepane-1-carboxamide?
4-(pyridine-4-carbonyl)-N-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)-1,4-diazepane-1-carboxamide has a molecular weight of 463.59 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyridine-4-carbonyl)-N-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 46379780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).