(9S)-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

C22H32N6O — CID 97271522

IUPAC(9S)-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
SMILESCN1CCC(CN(CCc2ccccc2)C(=O)[C@H]2CCCCn3nnnc32)CC1
InChIInChI=1S/C22H32N6O/c1-26-14-10-19(11-15-26)17-27(16-12-18-7-3-2-4-8-18)22(29)20-9-5-6-13-28-21(20)23-24-25-28/h2-4,7-8,19-20H,5-6,9-17H2,1H3/t20-/m0/s1
InChIKeyBKKPNWZAWLCZDN-FQEVSTJZSA-N
MW396.54 g/mol
LogP2.35
Rot. Bonds6

About (9S)-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

(9S)-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide (PubChem CID 97271522) has the molecular formula C22H32N6O and a molecular weight of 396.54 g/mol. Its IUPAC name is (9S)-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide.

Molecular Properties

Compound Name(9S)-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
PubChem CID97271522
Molecular FormulaC22H32N6O
Molecular Weight396.54 g/mol
Exact Mass396.26
IUPAC Name(9S)-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
SMILESCN1CCC(CN(CCc2ccccc2)C(=O)[C@H]2CCCCn3nnnc32)CC1
InChIInChI=1S/C22H32N6O/c1-26-14-10-19(11-15-26)17-27(16-12-18-7-3-2-4-8-18)22(29)20-9-5-6-13-28-21(20)23-24-25-28/h2-4,7-8,19-20H,5-6,9-17H2,1H3/t20-/m0/s1
InChIKeyBKKPNWZAWLCZDN-FQEVSTJZSA-N
XLogP2.35
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (9S)-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide with MolForge

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Related Compounds

4-methyl-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)-1,3-oxazole-5-carboxamide
CID 25375909
2-(dimethylamino)-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)benzamide
CID 42098691
(4S)-N-[(1-methylpiperidin-4-yl)methyl]-2,7-dioxo-N-(2-phenylethyl)-1,3-diazepane-4-carboxamide
CID 97277261
(3S)-1-(2-methoxyethyl)-N-[(1-methylpiperidin-4-yl)methyl]-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 25456727
N-(2-aminoethyl)-1-methyl-N-(2-phenylethyl)piperidine-4-carboxamide;dihydrochloride
CID 120885911
2-(difluoromethoxy)-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)benzamide
CID 72878220
N-[4-(3-methylphenyl)butyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
CID 155607933
(9R)-N-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
CID 125165463
(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-[(1-methylpiperidin-4-yl)methyl]-2-morpholin-4-yl-N-(2-phenylethyl)-2-pyridin-3-ylacetamide
CID 45182987
2-methoxy-N-[[(3R)-1-methylpiperidin-3-yl]methyl]-N-(2-phenylethyl)acetamide
CID 42152603
5-(3-hydroxy-3-methylbut-1-ynyl)-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)furan-2-carboxamide
CID 42241109

Frequently Asked Questions

What is the IUPAC name of (9S)-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide?
The IUPAC name of (9S)-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide (CID 97271522) is (9S)-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide.
What is the SMILES notation for (9S)-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide?
The canonical SMILES for (9S)-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide is CN1CCC(CN(CCc2ccccc2)C(=O)[C@H]2CCCCn3nnnc32)CC1.
What is the InChIKey of (9S)-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide?
The InChIKey is BKKPNWZAWLCZDN-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H32N6O/c1-26-14-10-19(11-15-26)17-27(16-12-18-7-3-2-4-8-18)22(29)20-9-5-6-13-28-21(20)23-24-25-28/h2-4,7-8,19-20H,5-6,9-17H2,1H3/t20-/m0/s1.
What are the key properties of (9S)-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide?
(9S)-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide has a molecular weight of 396.54 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide is sourced from PubChem (CID 97271522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).