(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

C15H22N6OS — CID 125447573

IUPAC(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
SMILESCCCc1nc(C)c(CNC(=O)[C@H]2CCCCn3nnnc32)s1
InChIInChI=1S/C15H22N6OS/c1-3-6-13-17-10(2)12(23-13)9-16-15(22)11-7-4-5-8-21-14(11)18-19-20-21/h11H,3-9H2,1-2H3,(H,16,22)/t11-/m0/s1
InChIKeyRSGFCZSSRJPGCP-NSHDSACASA-N
MW334.45 g/mol
LogP1.97
Rot. Bonds5

About (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

(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 (PubChem CID 125447573) has the molecular formula C15H22N6OS and a molecular weight of 334.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID125447573
Molecular FormulaC15H22N6OS
Molecular Weight334.45 g/mol
Exact Mass334.16
IUPAC Name(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
SMILESCCCc1nc(C)c(CNC(=O)[C@H]2CCCCn3nnnc32)s1
InChIInChI=1S/C15H22N6OS/c1-3-6-13-17-10(2)12(23-13)9-16-15(22)11-7-4-5-8-21-14(11)18-19-20-21/h11H,3-9H2,1-2H3,(H,16,22)/t11-/m0/s1
InChIKeyRSGFCZSSRJPGCP-NSHDSACASA-N
XLogP1.97
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCc1nc(C)c(CNC(=O)[C@H]2CCCCn3nnnc32)s1.
What is the InChIKey of (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?
The InChIKey is RSGFCZSSRJPGCP-NSHDSACASA-N. The full InChI is InChI=1S/C15H22N6OS/c1-3-6-13-17-10(2)12(23-13)9-16-15(22)11-7-4-5-8-21-14(11)18-19-20-21/h11H,3-9H2,1-2H3,(H,16,22)/t11-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 334.45 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 125447573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).