(2S)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one

C23H25N5O3 — CID 33366690

IUPAC(2S)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one
SMILESCOc1ccc(C(=O)C2CCN(C(=O)[C@H](Cc3ccccc3)n3cnnn3)CC2)cc1
InChIInChI=1S/C23H25N5O3/c1-31-20-9-7-18(8-10-20)22(29)19-11-13-27(14-12-19)23(30)21(28-16-24-25-26-28)15-17-5-3-2-4-6-17/h2-10,16,19,21H,11-15H2,1H3/t21-/m0/s1
InChIKeyKJDLVFCFEXCZOV-NRFANRHFSA-N
MW419.49 g/mol
LogP2.59
Rot. Bonds7

About (2S)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one

(2S)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one (PubChem CID 33366690) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is (2S)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one
PubChem CID33366690
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Name(2S)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one
SMILESCOc1ccc(C(=O)C2CCN(C(=O)[C@H](Cc3ccccc3)n3cnnn3)CC2)cc1
InChIInChI=1S/C23H25N5O3/c1-31-20-9-7-18(8-10-20)22(29)19-11-13-27(14-12-19)23(30)21(28-16-24-25-26-28)15-17-5-3-2-4-6-17/h2-10,16,19,21H,11-15H2,1H3/t21-/m0/s1
InChIKeyKJDLVFCFEXCZOV-NRFANRHFSA-N
XLogP2.59
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-1-(4-benzylpiperazin-1-yl)-3-phenyl-2-(tetrazol-1-yl)propan-1-one
CID 32831551
(2R)-3-phenyl-1-(4-propylpiperazin-1-yl)-2-(tetrazol-1-yl)propan-1-one
CID 94551515
3-[1-[3-phenyl-2-(tetrazol-1-yl)propanoyl]piperidin-4-yl]oxybenzonitrile
CID 86892105
(2S)-N-[2-(4-methoxyphenyl)ethyl]-3-phenyl-2-(tetrazol-1-yl)propanamide
CID 51054807
2-(diethylamino)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-phenylethanone
CID 56540565
(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
(2S)-3-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)-2-(tetrazol-1-yl)propan-1-one
CID 51054904
phenyl 4-(4-methoxybenzoyl)piperidine-1-carboxylate
CID 110394064
1-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one
CID 55496660
1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one
CID 131891349
[1-(2-chlorobenzoyl)piperidin-4-yl]-(4-methoxyphenyl)methanone
CID 25473798

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one?
The IUPAC name of (2S)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one (CID 33366690) is (2S)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one.
What is the SMILES notation for (2S)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one?
The canonical SMILES for (2S)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one is COc1ccc(C(=O)C2CCN(C(=O)[C@H](Cc3ccccc3)n3cnnn3)CC2)cc1.
What is the InChIKey of (2S)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one?
The InChIKey is KJDLVFCFEXCZOV-NRFANRHFSA-N. The full InChI is InChI=1S/C23H25N5O3/c1-31-20-9-7-18(8-10-20)22(29)19-11-13-27(14-12-19)23(30)21(28-16-24-25-26-28)15-17-5-3-2-4-6-17/h2-10,16,19,21H,11-15H2,1H3/t21-/m0/s1.
What are the key properties of (2S)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one?
(2S)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one has a molecular weight of 419.49 g/mol, XLogP of 2.59, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one is sourced from PubChem (CID 33366690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).