[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone

C16H22N6O — CID 95197173

IUPAC[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone
SMILESCC(C)N1CCN(C(=O)c2ccc(-n3cnnn3)cc2)C[C@@H]1C
InChIInChI=1S/C16H22N6O/c1-12(2)21-9-8-20(10-13(21)3)16(23)14-4-6-15(7-5-14)22-11-17-18-19-22/h4-7,11-13H,8-10H2,1-3H3/t13-/m0/s1
InChIKeyWWPAJKHFMVIPRN-ZDUSSCGKSA-N
MW314.39 g/mol
LogP1.22
Rot. Bonds3

About [(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone

[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone (PubChem CID 95197173) has the molecular formula C16H22N6O and a molecular weight of 314.39 g/mol. Its IUPAC name is [(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone
PubChem CID95197173
Molecular FormulaC16H22N6O
Molecular Weight314.39 g/mol
Exact Mass314.19
IUPAC Name[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone
SMILESCC(C)N1CCN(C(=O)c2ccc(-n3cnnn3)cc2)C[C@@H]1C
InChIInChI=1S/C16H22N6O/c1-12(2)21-9-8-20(10-13(21)3)16(23)14-4-6-15(7-5-14)22-11-17-18-19-22/h4-7,11-13H,8-10H2,1-3H3/t13-/m0/s1
InChIKeyWWPAJKHFMVIPRN-ZDUSSCGKSA-N
XLogP1.22
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone with MolForge

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Related Compounds

[(3R,5R)-3,5-dimethylpiperidin-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone
CID 28934963
[3-(1-aminoethyl)piperidin-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone;hydrochloride
CID 119595353
(3S)-1-[4-(tetrazol-1-yl)benzoyl]piperidine-3-carboxylic acid
CID 119113545
azocan-1-yl-[4-(tetrazol-1-yl)phenyl]methanone
CID 47006518
(4-methylsulfonylpiperazin-1-yl)-[4-(tetrazol-1-yl)phenyl]methanone
CID 28935289
(2-methylpiperazin-1-yl)-[4-(tetrazol-1-yl)phenyl]methanone
CID 62673813
[4-(5-chloro-2-fluorophenyl)phenyl]-[(3R)-3-methyl-4-propan-2-ylpiperazin-1-yl]methanone
CID 126434019
[3-(methylaminomethyl)piperidin-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone;hydrochloride
CID 119397457
(4-methylphenyl)-[1-[4-(tetrazol-1-yl)benzoyl]piperidin-4-yl]methanone
CID 55956327
[(2R)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-[4-(tetrazol-1-yl)phenyl]methanone
CID 124852882
4-[4-(tetrazol-1-yl)benzoyl]piperazin-2-one
CID 47111544
[4-(3-methoxyphenyl)piperazin-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone
CID 38573728

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone?
The IUPAC name of [(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone (CID 95197173) is [(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone.
What is the SMILES notation for [(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone?
The canonical SMILES for [(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone is CC(C)N1CCN(C(=O)c2ccc(-n3cnnn3)cc2)C[C@@H]1C.
What is the InChIKey of [(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone?
The InChIKey is WWPAJKHFMVIPRN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22N6O/c1-12(2)21-9-8-20(10-13(21)3)16(23)14-4-6-15(7-5-14)22-11-17-18-19-22/h4-7,11-13H,8-10H2,1-3H3/t13-/m0/s1.
What are the key properties of [(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone?
[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone has a molecular weight of 314.39 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone is sourced from PubChem (CID 95197173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).