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

C14H17N7OS — CID 125172565

IUPAC(9S)-N-[(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
SMILESCc1csc2nc(CNC(=O)[C@H]3CCCCn4nnnc43)cn12
InChIInChI=1S/C14H17N7OS/c1-9-8-23-14-16-10(7-20(9)14)6-15-13(22)11-4-2-3-5-21-12(11)17-18-19-21/h7-8,11H,2-6H2,1H3,(H,15,22)/t11-/m0/s1
InChIKeyQXKZVZZZFSGNOS-NSHDSACASA-N
MW331.41 g/mol
LogP1.27
Rot. Bonds3

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

(9S)-N-[(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide (PubChem CID 125172565) has the molecular formula C14H17N7OS and a molecular weight of 331.41 g/mol. Its IUPAC name is (9S)-N-[(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide.

Molecular Properties

Compound Name(9S)-N-[(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
PubChem CID125172565
Molecular FormulaC14H17N7OS
Molecular Weight331.41 g/mol
Exact Mass331.12
IUPAC Name(9S)-N-[(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
SMILESCc1csc2nc(CNC(=O)[C@H]3CCCCn4nnnc43)cn12
InChIInChI=1S/C14H17N7OS/c1-9-8-23-14-16-10(7-20(9)14)6-15-13(22)11-4-2-3-5-21-12(11)17-18-19-21/h7-8,11H,2-6H2,1H3,(H,15,22)/t11-/m0/s1
InChIKeyQXKZVZZZFSGNOS-NSHDSACASA-N
XLogP1.27
TPSA90.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (9S)-N-[(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide?
The IUPAC name of (9S)-N-[(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide (CID 125172565) is (9S)-N-[(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide.
What is the SMILES notation for (9S)-N-[(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide?
The canonical SMILES for (9S)-N-[(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide is Cc1csc2nc(CNC(=O)[C@H]3CCCCn4nnnc43)cn12.
What is the InChIKey of (9S)-N-[(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide?
The InChIKey is QXKZVZZZFSGNOS-NSHDSACASA-N. The full InChI is InChI=1S/C14H17N7OS/c1-9-8-23-14-16-10(7-20(9)14)6-15-13(22)11-4-2-3-5-21-12(11)17-18-19-21/h7-8,11H,2-6H2,1H3,(H,15,22)/t11-/m0/s1.
What are the key properties of (9S)-N-[(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide?
(9S)-N-[(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide has a molecular weight of 331.41 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-[(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide is sourced from PubChem (CID 125172565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).