(2S)-1-(4-benzylpiperazin-1-yl)-3-phenyl-2-(tetrazol-1-yl)propan-1-one

C21H24N6O — CID 32831551

IUPAC(2S)-1-(4-benzylpiperazin-1-yl)-3-phenyl-2-(tetrazol-1-yl)propan-1-one
SMILESO=C([C@H](Cc1ccccc1)n1cnnn1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H24N6O/c28-21(20(27-17-22-23-24-27)15-18-7-3-1-4-8-18)26-13-11-25(12-14-26)16-19-9-5-2-6-10-19/h1-10,17,20H,11-16H2/t20-/m0/s1
InChIKeyHJGMUVQMBJFJEU-FQEVSTJZSA-N
MW376.46 g/mol
LogP1.80
Rot. Bonds6

About (2S)-1-(4-benzylpiperazin-1-yl)-3-phenyl-2-(tetrazol-1-yl)propan-1-one

(2S)-1-(4-benzylpiperazin-1-yl)-3-phenyl-2-(tetrazol-1-yl)propan-1-one (PubChem CID 32831551) has the molecular formula C21H24N6O and a molecular weight of 376.46 g/mol. Its IUPAC name is (2S)-1-(4-benzylpiperazin-1-yl)-3-phenyl-2-(tetrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-1-(4-benzylpiperazin-1-yl)-3-phenyl-2-(tetrazol-1-yl)propan-1-one
PubChem CID32831551
Molecular FormulaC21H24N6O
Molecular Weight376.46 g/mol
Exact Mass376.20
IUPAC Name(2S)-1-(4-benzylpiperazin-1-yl)-3-phenyl-2-(tetrazol-1-yl)propan-1-one
SMILESO=C([C@H](Cc1ccccc1)n1cnnn1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H24N6O/c28-21(20(27-17-22-23-24-27)15-18-7-3-1-4-8-18)26-13-11-25(12-14-26)16-19-9-5-2-6-10-19/h1-10,17,20H,11-16H2/t20-/m0/s1
InChIKeyHJGMUVQMBJFJEU-FQEVSTJZSA-N
XLogP1.80
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-3-phenyl-1-(4-propylpiperazin-1-yl)-2-(tetrazol-1-yl)propan-1-one
CID 94551515
(2S)-3-phenyl-2-(tetrazol-1-yl)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
CID 35384521
1-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one
CID 55496660
(2S)-3-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)-2-(tetrazol-1-yl)propan-1-one
CID 51054904
(2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one
CID 95395707
(2R)-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)-3-phenyl-2-(tetrazol-1-yl)propan-1-one
CID 95402920
(2R)-1-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one
CID 124838639
1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one
CID 131891349
2-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione
CID 3560360
(2S)-1-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-3-phenyl-2-(tetrazol-1-yl)propan-1-one
CID 126449480
(2S)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one
CID 33366690
N-[1-[3-phenyl-2-(tetrazol-1-yl)propanoyl]piperidin-4-yl]pentanamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-benzylpiperazin-1-yl)-3-phenyl-2-(tetrazol-1-yl)propan-1-one?
The IUPAC name of (2S)-1-(4-benzylpiperazin-1-yl)-3-phenyl-2-(tetrazol-1-yl)propan-1-one (CID 32831551) is (2S)-1-(4-benzylpiperazin-1-yl)-3-phenyl-2-(tetrazol-1-yl)propan-1-one.
What is the SMILES notation for (2S)-1-(4-benzylpiperazin-1-yl)-3-phenyl-2-(tetrazol-1-yl)propan-1-one?
The canonical SMILES for (2S)-1-(4-benzylpiperazin-1-yl)-3-phenyl-2-(tetrazol-1-yl)propan-1-one is O=C([C@H](Cc1ccccc1)n1cnnn1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (2S)-1-(4-benzylpiperazin-1-yl)-3-phenyl-2-(tetrazol-1-yl)propan-1-one?
The InChIKey is HJGMUVQMBJFJEU-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H24N6O/c28-21(20(27-17-22-23-24-27)15-18-7-3-1-4-8-18)26-13-11-25(12-14-26)16-19-9-5-2-6-10-19/h1-10,17,20H,11-16H2/t20-/m0/s1.
What are the key properties of (2S)-1-(4-benzylpiperazin-1-yl)-3-phenyl-2-(tetrazol-1-yl)propan-1-one?
(2S)-1-(4-benzylpiperazin-1-yl)-3-phenyl-2-(tetrazol-1-yl)propan-1-one has a molecular weight of 376.46 g/mol, XLogP of 1.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-benzylpiperazin-1-yl)-3-phenyl-2-(tetrazol-1-yl)propan-1-one is sourced from PubChem (CID 32831551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).