(5aS,9aR)-N-(1,3-thiazol-2-yl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine-1-carboxamide

C14H21N3OS — CID 97255258

IUPAC(5aS,9aR)-N-(1,3-thiazol-2-yl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine-1-carboxamide
SMILESO=C(Nc1nccs1)N1CCCC[C@@H]2CCCC[C@H]21
InChIInChI=1S/C14H21N3OS/c18-14(16-13-15-8-10-19-13)17-9-4-3-6-11-5-1-2-7-12(11)17/h8,10-12H,1-7,9H2,(H,15,16,18)/t11-,12+/m0/s1
InChIKeyVQOQDXCGJZKHTC-NWDGAFQWSA-N
MW279.41 g/mol
LogP3.72
Rot. Bonds1

About (5aS,9aR)-N-(1,3-thiazol-2-yl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine-1-carboxamide

(5aS,9aR)-N-(1,3-thiazol-2-yl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine-1-carboxamide (PubChem CID 97255258) has the molecular formula C14H21N3OS and a molecular weight of 279.41 g/mol. Its IUPAC name is (5aS,9aR)-N-(1,3-thiazol-2-yl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine-1-carboxamide.

Molecular Properties

Compound Name(5aS,9aR)-N-(1,3-thiazol-2-yl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine-1-carboxamide
PubChem CID97255258
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC Name(5aS,9aR)-N-(1,3-thiazol-2-yl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine-1-carboxamide
SMILESO=C(Nc1nccs1)N1CCCC[C@@H]2CCCC[C@H]21
InChIInChI=1S/C14H21N3OS/c18-14(16-13-15-8-10-19-13)17-9-4-3-6-11-5-1-2-7-12(11)17/h8,10-12H,1-7,9H2,(H,15,16,18)/t11-,12+/m0/s1
InChIKeyVQOQDXCGJZKHTC-NWDGAFQWSA-N
XLogP3.72
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5aS,9aR)-N-(1,3-thiazol-2-yl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine-1-carboxamide with MolForge

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Related Compounds

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1-(1-acetylpiperidin-4-yl)-1-cyclohexyl-3-(1,3-thiazol-2-yl)urea;ethane
CID 91342895
2-cyclopentyl-N-(1,3-thiazol-2-yl)propanamide
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1-[2-[2-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 110267168
N-(1,3-thiazol-2-yl)piperazine-1-carboxamide
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(2S,3aS,7aS)-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124678314
(2S)-2-piperidin-1-yl-N-(1,3-thiazol-2-yl)propanamide
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4-methyl-2-(5-methylfuran-2-yl)-N-(1,3-thiazol-2-yl)piperidine-1-carboxamide
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CID 75371274
1-(2-methylbenzoyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (5aS,9aR)-N-(1,3-thiazol-2-yl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine-1-carboxamide?
The IUPAC name of (5aS,9aR)-N-(1,3-thiazol-2-yl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine-1-carboxamide (CID 97255258) is (5aS,9aR)-N-(1,3-thiazol-2-yl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine-1-carboxamide.
What is the SMILES notation for (5aS,9aR)-N-(1,3-thiazol-2-yl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine-1-carboxamide?
The canonical SMILES for (5aS,9aR)-N-(1,3-thiazol-2-yl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine-1-carboxamide is O=C(Nc1nccs1)N1CCCC[C@@H]2CCCC[C@H]21.
What is the InChIKey of (5aS,9aR)-N-(1,3-thiazol-2-yl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine-1-carboxamide?
The InChIKey is VQOQDXCGJZKHTC-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H21N3OS/c18-14(16-13-15-8-10-19-13)17-9-4-3-6-11-5-1-2-7-12(11)17/h8,10-12H,1-7,9H2,(H,15,16,18)/t11-,12+/m0/s1.
What are the key properties of (5aS,9aR)-N-(1,3-thiazol-2-yl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine-1-carboxamide?
(5aS,9aR)-N-(1,3-thiazol-2-yl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine-1-carboxamide has a molecular weight of 279.41 g/mol, XLogP of 3.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,9aR)-N-(1,3-thiazol-2-yl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine-1-carboxamide is sourced from PubChem (CID 97255258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).