(9S)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

C18H20N6OS — CID 125176271

IUPAC(9S)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
SMILESO=C(NCCc1nc(-c2ccccc2)cs1)[C@H]1CCCCn2nnnc21
InChIInChI=1S/C18H20N6OS/c25-18(14-8-4-5-11-24-17(14)21-22-23-24)19-10-9-16-20-15(12-26-16)13-6-2-1-3-7-13/h1-3,6-7,12,14H,4-5,8-11H2,(H,19,25)/t14-/m0/s1
InChIKeyNNCABKWXQAGODL-AWEZNQCLSA-N
MW368.47 g/mol
LogP2.42
Rot. Bonds5

About (9S)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

(9S)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide (PubChem CID 125176271) has the molecular formula C18H20N6OS and a molecular weight of 368.47 g/mol. Its IUPAC name is (9S)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide.

Molecular Properties

Compound Name(9S)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
PubChem CID125176271
Molecular FormulaC18H20N6OS
Molecular Weight368.47 g/mol
Exact Mass368.14
IUPAC Name(9S)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
SMILESO=C(NCCc1nc(-c2ccccc2)cs1)[C@H]1CCCCn2nnnc21
InChIInChI=1S/C18H20N6OS/c25-18(14-8-4-5-11-24-17(14)21-22-23-24)19-10-9-16-20-15(12-26-16)13-6-2-1-3-7-13/h1-3,6-7,12,14H,4-5,8-11H2,(H,19,25)/t14-/m0/s1
InChIKeyNNCABKWXQAGODL-AWEZNQCLSA-N
XLogP2.42
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (9S)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide with MolForge

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Related Compounds

N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
CID 118776689
(9S)-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
CID 125160032
(3S)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]oxolane-3-carboxamide
CID 124758437
(9R)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
CID 125159636
N-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
CID 74241855
2-(5-aminotetrazol-1-yl)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]acetamide
CID 131902251
N-[4-(3-methylphenyl)butyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
CID 155607933
N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]acetamide
CID 1497759
4-N,4-N-dicyclohexyl-1-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]benzene-1,4-dicarboxamide
CID 4531775
N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]pyrrole-1-carboxamide
CID 127045820
N-[2-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 166222792
(9S)-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
CID 125447573

Frequently Asked Questions

What is the IUPAC name of (9S)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide?
The IUPAC name of (9S)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide (CID 125176271) is (9S)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide.
What is the SMILES notation for (9S)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide?
The canonical SMILES for (9S)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide is O=C(NCCc1nc(-c2ccccc2)cs1)[C@H]1CCCCn2nnnc21.
What is the InChIKey of (9S)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide?
The InChIKey is NNCABKWXQAGODL-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H20N6OS/c25-18(14-8-4-5-11-24-17(14)21-22-23-24)19-10-9-16-20-15(12-26-16)13-6-2-1-3-7-13/h1-3,6-7,12,14H,4-5,8-11H2,(H,19,25)/t14-/m0/s1.
What are the key properties of (9S)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide?
(9S)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide has a molecular weight of 368.47 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide is sourced from PubChem (CID 125176271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).