N-[3-(5-oxo-1,4-diazepane-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide

C20H22N4O3S — CID 166190614

IUPACN-[3-(5-oxo-1,4-diazepane-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide
SMILESO=C1CCN(C(=O)c2c(NC(=O)c3cccnc3)sc3c2CCCC3)CCN1
InChIInChI=1S/C20H22N4O3S/c25-16-7-10-24(11-9-22-16)20(27)17-14-5-1-2-6-15(14)28-19(17)23-18(26)13-4-3-8-21-12-13/h3-4,8,12H,1-2,5-7,9-11H2,(H,22,25)(H,23,26)
InChIKeyCSMGWIOCMZUXHE-UHFFFAOYSA-N
MW398.49 g/mol
LogP2.24
Rot. Bonds3

About N-[3-(5-oxo-1,4-diazepane-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide

N-[3-(5-oxo-1,4-diazepane-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide (PubChem CID 166190614) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is N-[3-(5-oxo-1,4-diazepane-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(5-oxo-1,4-diazepane-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide
PubChem CID166190614
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC NameN-[3-(5-oxo-1,4-diazepane-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide
SMILESO=C1CCN(C(=O)c2c(NC(=O)c3cccnc3)sc3c2CCCC3)CCN1
InChIInChI=1S/C20H22N4O3S/c25-16-7-10-24(11-9-22-16)20(27)17-14-5-1-2-6-15(14)28-19(17)23-18(26)13-4-3-8-21-12-13/h3-4,8,12H,1-2,5-7,9-11H2,(H,22,25)(H,23,26)
InChIKeyCSMGWIOCMZUXHE-UHFFFAOYSA-N
XLogP2.24
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-(5-oxo-1,4-diazepane-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide with MolForge

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Related Compounds

N-[3-(piperazine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide
CID 119402303
N-[3-(cyclopentylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide
CID 17172854
3-[[2-(pyridine-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]propanoic acid
CID 119351514
N-[3-[3-(hexylcarbamoyl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide
CID 60608676
N-[3-(pyridin-2-ylmethylcarbamoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]pyridine-3-carboxamide
CID 171346498
N-[3-[(4-carbamoyl-3-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide
CID 56585362
N-[3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 2077563
N-[3-[(1-methylbenzimidazol-2-yl)methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide
CID 60575647
2-(pyrimidine-5-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 102921381
4-methyl-N-[3-(piperidine-1-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]benzamide
CID 1043365
2-acetamido-N-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 23988053
2-[(4-chlorobenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1033202

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-oxo-1,4-diazepane-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide?
The IUPAC name of N-[3-(5-oxo-1,4-diazepane-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide (CID 166190614) is N-[3-(5-oxo-1,4-diazepane-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[3-(5-oxo-1,4-diazepane-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[3-(5-oxo-1,4-diazepane-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide is O=C1CCN(C(=O)c2c(NC(=O)c3cccnc3)sc3c2CCCC3)CCN1.
What is the InChIKey of N-[3-(5-oxo-1,4-diazepane-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide?
The InChIKey is CSMGWIOCMZUXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c25-16-7-10-24(11-9-22-16)20(27)17-14-5-1-2-6-15(14)28-19(17)23-18(26)13-4-3-8-21-12-13/h3-4,8,12H,1-2,5-7,9-11H2,(H,22,25)(H,23,26).
What are the key properties of N-[3-(5-oxo-1,4-diazepane-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide?
N-[3-(5-oxo-1,4-diazepane-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide has a molecular weight of 398.49 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-oxo-1,4-diazepane-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 166190614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).