1-[(3S)-3-(4-tert-butylbenzoyl)piperidin-1-yl]-2-(tetrazol-2-yl)ethanone

C19H25N5O2 — CID 95714976

IUPAC1-[(3S)-3-(4-tert-butylbenzoyl)piperidin-1-yl]-2-(tetrazol-2-yl)ethanone
SMILESCC(C)(C)c1ccc(C(=O)[C@H]2CCCN(C(=O)Cn3ncnn3)C2)cc1
InChIInChI=1S/C19H25N5O2/c1-19(2,3)16-8-6-14(7-9-16)18(26)15-5-4-10-23(11-15)17(25)12-24-21-13-20-22-24/h6-9,13,15H,4-5,10-12H2,1-3H3/t15-/m0/s1
InChIKeyOOMVEDVSXWRSFK-HNNXBMFYSA-N
MW355.44 g/mol
LogP2.09
Rot. Bonds4

About 1-[(3S)-3-(4-tert-butylbenzoyl)piperidin-1-yl]-2-(tetrazol-2-yl)ethanone

1-[(3S)-3-(4-tert-butylbenzoyl)piperidin-1-yl]-2-(tetrazol-2-yl)ethanone (PubChem CID 95714976) has the molecular formula C19H25N5O2 and a molecular weight of 355.44 g/mol. Its IUPAC name is 1-[(3S)-3-(4-tert-butylbenzoyl)piperidin-1-yl]-2-(tetrazol-2-yl)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-(4-tert-butylbenzoyl)piperidin-1-yl]-2-(tetrazol-2-yl)ethanone
PubChem CID95714976
Molecular FormulaC19H25N5O2
Molecular Weight355.44 g/mol
Exact Mass355.20
IUPAC Name1-[(3S)-3-(4-tert-butylbenzoyl)piperidin-1-yl]-2-(tetrazol-2-yl)ethanone
SMILESCC(C)(C)c1ccc(C(=O)[C@H]2CCCN(C(=O)Cn3ncnn3)C2)cc1
InChIInChI=1S/C19H25N5O2/c1-19(2,3)16-8-6-14(7-9-16)18(26)15-5-4-10-23(11-15)17(25)12-24-21-13-20-22-24/h6-9,13,15H,4-5,10-12H2,1-3H3/t15-/m0/s1
InChIKeyOOMVEDVSXWRSFK-HNNXBMFYSA-N
XLogP2.09
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3R)-3-(4-tert-butylbenzoyl)piperidin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 42096263
2-amino-2-methyl-1-[3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl]propan-1-one
CID 72850239
3-pyrazol-1-yl-1-[(3R)-3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl]propan-1-one
CID 42286062
5-[3-(4-tert-butylbenzoyl)piperidine-1-carbonyl]-2-methyl-1H-pyridin-4-one
CID 56915916
2-amino-1-[3-(4-fluorobenzoyl)piperidin-1-yl]ethanone
CID 119332026
1-[(3S)-3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 42192818
(4-tert-butylphenyl)-[1-[(1-propan-2-ylpyrazol-4-yl)methyl]piperidin-3-yl]methanone
CID 45234791
1-(3-benzoylpiperidin-1-yl)-3-methylbutan-1-one
CID 110394462
ethyl 1-(4-tert-butylbenzoyl)piperidine-3-carboxylate
CID 3436669
(3R)-N-tert-butyl-3-(4-phenylbenzoyl)piperidine-1-carboxamide
CID 25383194
(3S)-N-tert-butyl-3-(4-phenylbenzoyl)piperidine-1-carboxamide
CID 25383197
1-[3-(4-methylbenzoyl)piperidin-1-yl]-2-phenylethanone
CID 110394612

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(4-tert-butylbenzoyl)piperidin-1-yl]-2-(tetrazol-2-yl)ethanone?
The IUPAC name of 1-[(3S)-3-(4-tert-butylbenzoyl)piperidin-1-yl]-2-(tetrazol-2-yl)ethanone (CID 95714976) is 1-[(3S)-3-(4-tert-butylbenzoyl)piperidin-1-yl]-2-(tetrazol-2-yl)ethanone.
What is the SMILES notation for 1-[(3S)-3-(4-tert-butylbenzoyl)piperidin-1-yl]-2-(tetrazol-2-yl)ethanone?
The canonical SMILES for 1-[(3S)-3-(4-tert-butylbenzoyl)piperidin-1-yl]-2-(tetrazol-2-yl)ethanone is CC(C)(C)c1ccc(C(=O)[C@H]2CCCN(C(=O)Cn3ncnn3)C2)cc1.
What is the InChIKey of 1-[(3S)-3-(4-tert-butylbenzoyl)piperidin-1-yl]-2-(tetrazol-2-yl)ethanone?
The InChIKey is OOMVEDVSXWRSFK-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H25N5O2/c1-19(2,3)16-8-6-14(7-9-16)18(26)15-5-4-10-23(11-15)17(25)12-24-21-13-20-22-24/h6-9,13,15H,4-5,10-12H2,1-3H3/t15-/m0/s1.
What are the key properties of 1-[(3S)-3-(4-tert-butylbenzoyl)piperidin-1-yl]-2-(tetrazol-2-yl)ethanone?
1-[(3S)-3-(4-tert-butylbenzoyl)piperidin-1-yl]-2-(tetrazol-2-yl)ethanone has a molecular weight of 355.44 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(4-tert-butylbenzoyl)piperidin-1-yl]-2-(tetrazol-2-yl)ethanone is sourced from PubChem (CID 95714976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).