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

C27H36N4O3S — CID 60608676

IUPACN-[3-[3-(hexylcarbamoyl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide
SMILESCCCCCCNC(=O)C1CCCN(C(=O)c2c(NC(=O)c3cccnc3)sc3c2CCCC3)C1
InChIInChI=1S/C27H36N4O3S/c1-2-3-4-7-15-29-24(32)20-11-9-16-31(18-20)27(34)23-21-12-5-6-13-22(21)35-26(23)30-25(33)19-10-8-14-28-17-19/h8,10,14,17,20H,2-7,9,11-13,15-16,18H2,1H3,(H,29,32)(H,30,33)
InChIKeyCFYHAVJYUARKBK-UHFFFAOYSA-N
MW496.68 g/mol
LogP4.82
Rot. Bonds9

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

N-[3-[3-(hexylcarbamoyl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide (PubChem CID 60608676) has the molecular formula C27H36N4O3S and a molecular weight of 496.68 g/mol. Its IUPAC name is N-[3-[3-(hexylcarbamoyl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[3-(hexylcarbamoyl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide
PubChem CID60608676
Molecular FormulaC27H36N4O3S
Molecular Weight496.68 g/mol
Exact Mass496.25
IUPAC NameN-[3-[3-(hexylcarbamoyl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide
SMILESCCCCCCNC(=O)C1CCCN(C(=O)c2c(NC(=O)c3cccnc3)sc3c2CCCC3)C1
InChIInChI=1S/C27H36N4O3S/c1-2-3-4-7-15-29-24(32)20-11-9-16-31(18-20)27(34)23-21-12-5-6-13-22(21)35-26(23)30-25(33)19-10-8-14-28-17-19/h8,10,14,17,20H,2-7,9,11-13,15-16,18H2,1H3,(H,29,32)(H,30,33)
InChIKeyCFYHAVJYUARKBK-UHFFFAOYSA-N
XLogP4.82
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.68
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-benzoyl-N-octylpiperidine-3-carboxamide
CID 70028584
N-[3-(5-oxo-1,4-diazepane-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide
CID 166190614
(3S)-N-pentyl-1-(pyrazine-2-carbonyl)piperidine-3-carboxamide
CID 7296485
3-[[2-(pyridine-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]propanoic acid
CID 119351514
N-[3-(pyridin-2-ylmethylcarbamoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]pyridine-3-carboxamide
CID 171346498
methyl 4-[3-(hexylcarbamoyl)piperidine-1-carbonyl]benzoate
CID 60608356
1-(5-bromopyridine-3-carbonyl)-N-butylpiperidine-3-carboxamide
CID 49407564
N-hexyl-1-(naphthalene-1-carbonyl)piperidine-3-carboxamide
CID 74627325
(3S)-N-butyl-1-[3-[(4-chlorobenzoyl)amino]benzoyl]piperidine-3-carboxamide
CID 92733913
N-[3-(cyclopentanecarbonylamino)propyl]pyridine-3-carboxamide
CID 108926695
1-(3,5-dimethylbenzoyl)-N-(2-pyridin-3-ylethyl)piperidine-3-carboxamide
CID 55823393
5-[(3R)-3-(butylcarbamoyl)piperidine-1-carbonyl]-N-(4-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92890851

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(hexylcarbamoyl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide?
The IUPAC name of N-[3-[3-(hexylcarbamoyl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide (CID 60608676) is N-[3-[3-(hexylcarbamoyl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[3-[3-(hexylcarbamoyl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[3-[3-(hexylcarbamoyl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide is CCCCCCNC(=O)C1CCCN(C(=O)c2c(NC(=O)c3cccnc3)sc3c2CCCC3)C1.
What is the InChIKey of N-[3-[3-(hexylcarbamoyl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide?
The InChIKey is CFYHAVJYUARKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O3S/c1-2-3-4-7-15-29-24(32)20-11-9-16-31(18-20)27(34)23-21-12-5-6-13-22(21)35-26(23)30-25(33)19-10-8-14-28-17-19/h8,10,14,17,20H,2-7,9,11-13,15-16,18H2,1H3,(H,29,32)(H,30,33).
What are the key properties of N-[3-[3-(hexylcarbamoyl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide?
N-[3-[3-(hexylcarbamoyl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide has a molecular weight of 496.68 g/mol, XLogP of 4.82, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(hexylcarbamoyl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 60608676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).