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

C15H22N6O2 — CID 125178038

IUPAC(9S)-N-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
SMILESCC(C)c1cc(CN(C)C(=O)[C@H]2CCCCn3nnnc32)on1
InChIInChI=1S/C15H22N6O2/c1-10(2)13-8-11(23-17-13)9-20(3)15(22)12-6-4-5-7-21-14(12)16-18-19-21/h8,10,12H,4-7,9H2,1-3H3/t12-/m0/s1
InChIKeyVPKLBLADILZJPS-LBPRGKRZSA-N
MW318.38 g/mol
LogP1.71
Rot. Bonds4

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

(9S)-N-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide (PubChem CID 125178038) has the molecular formula C15H22N6O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is (9S)-N-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide.

Molecular Properties

Compound Name(9S)-N-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
PubChem CID125178038
Molecular FormulaC15H22N6O2
Molecular Weight318.38 g/mol
Exact Mass318.18
IUPAC Name(9S)-N-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
SMILESCC(C)c1cc(CN(C)C(=O)[C@H]2CCCCn3nnnc32)on1
InChIInChI=1S/C15H22N6O2/c1-10(2)13-8-11(23-17-13)9-20(3)15(22)12-6-4-5-7-21-14(12)16-18-19-21/h8,10,12H,4-7,9H2,1-3H3/t12-/m0/s1
InChIKeyVPKLBLADILZJPS-LBPRGKRZSA-N
XLogP1.71
TPSA89.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

(9R)-N-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
CID 125165463
N-methyl-N-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
CID 119072092
(9S)-N-methyl-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
CID 125155795
N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
CID 74235153
2,4,5-trimethoxy-N-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]benzamide
CID 91833624
2-[methyl-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]amino]-1-morpholin-4-ylethanone
CID 91843623
N-methyl-4-[methyl(methylsulfonyl)amino]-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]benzamide
CID 118767211
1-(2-amino-2-oxoethyl)-N-methyl-N-[(3-pyridin-4-yl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxamide
CID 131902477
2-[(4-fluorophenyl)methyl-methylamino]-N-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]acetamide
CID 91834493
(3R)-N-methyl-1-(oxan-4-yl)-N-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]piperidine-3-carboxamide
CID 125176171
[(1S,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-[(9S)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-yl]methanone
CID 98308306
N-methyl-1-(1-phenylpyrrolidin-3-yl)-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]methanamine
CID 135115058

Frequently Asked Questions

What is the IUPAC name of (9S)-N-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide?
The IUPAC name of (9S)-N-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide (CID 125178038) is (9S)-N-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide.
What is the SMILES notation for (9S)-N-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide?
The canonical SMILES for (9S)-N-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide is CC(C)c1cc(CN(C)C(=O)[C@H]2CCCCn3nnnc32)on1.
What is the InChIKey of (9S)-N-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide?
The InChIKey is VPKLBLADILZJPS-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H22N6O2/c1-10(2)13-8-11(23-17-13)9-20(3)15(22)12-6-4-5-7-21-14(12)16-18-19-21/h8,10,12H,4-7,9H2,1-3H3/t12-/m0/s1.
What are the key properties of (9S)-N-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide?
(9S)-N-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide has a molecular weight of 318.38 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide is sourced from PubChem (CID 125178038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).