[(3S)-1-benzoylpiperidin-3-yl]methyl 1,3-thiazole-4-carboxylate

C17H18N2O3S — CID 96528135

IUPAC[(3S)-1-benzoylpiperidin-3-yl]methyl 1,3-thiazole-4-carboxylate
SMILESO=C(OC[C@H]1CCCN(C(=O)c2ccccc2)C1)c1cscn1
InChIInChI=1S/C17H18N2O3S/c20-16(14-6-2-1-3-7-14)19-8-4-5-13(9-19)10-22-17(21)15-11-23-12-18-15/h1-3,6-7,11-13H,4-5,8-10H2/t13-/m0/s1
InChIKeyBGBHQSXQWQHKNH-ZDUSSCGKSA-N
MW330.41 g/mol
LogP2.85
Rot. Bonds4

About [(3S)-1-benzoylpiperidin-3-yl]methyl 1,3-thiazole-4-carboxylate

[(3S)-1-benzoylpiperidin-3-yl]methyl 1,3-thiazole-4-carboxylate (PubChem CID 96528135) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is [(3S)-1-benzoylpiperidin-3-yl]methyl 1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[(3S)-1-benzoylpiperidin-3-yl]methyl 1,3-thiazole-4-carboxylate
PubChem CID96528135
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name[(3S)-1-benzoylpiperidin-3-yl]methyl 1,3-thiazole-4-carboxylate
SMILESO=C(OC[C@H]1CCCN(C(=O)c2ccccc2)C1)c1cscn1
InChIInChI=1S/C17H18N2O3S/c20-16(14-6-2-1-3-7-14)19-8-4-5-13(9-19)10-22-17(21)15-11-23-12-18-15/h1-3,6-7,11-13H,4-5,8-10H2/t13-/m0/s1
InChIKeyBGBHQSXQWQHKNH-ZDUSSCGKSA-N
XLogP2.85
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R)-1-phenylpyrrolidin-3-yl]methyl 1,3-thiazole-4-carboxylate
CID 95635068
(1-benzoylpiperidin-3-yl)methyl 5-methylpyridine-3-carboxylate
CID 71915059
[1-(1,3-thiazole-4-carbonyl)piperidin-3-yl]methylurea
CID 55142865
[3-[(3-chloro-2-pyridinyl)oxymethyl]piperidin-1-yl]-phenylmethanone
CID 163351634
[(3R)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 29028808
[(3R)-3-(quinolin-5-ylmethyl)piperidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 124967130
3,5-dimethoxy-N-[[(3R)-1-(1,3-thiazole-4-carbonyl)piperidin-3-yl]methyl]benzamide
CID 42216109
[(3R)-3-[[4-(4-methylpiperidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]-phenylmethanone
CID 95097695
[(3R)-3-[(3-aminopyrazin-2-yl)methyl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 125010946
[(3S)-3-[(6-methyl-2-pyridinyl)methyl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 125010829
1,3-thiazol-4-yl-[(3R)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methanone
CID 95532388
1-(1,3-thiazole-4-carbonyl)piperidine-3-carboxylic acid
CID 63023722

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-benzoylpiperidin-3-yl]methyl 1,3-thiazole-4-carboxylate?
The IUPAC name of [(3S)-1-benzoylpiperidin-3-yl]methyl 1,3-thiazole-4-carboxylate (CID 96528135) is [(3S)-1-benzoylpiperidin-3-yl]methyl 1,3-thiazole-4-carboxylate.
What is the SMILES notation for [(3S)-1-benzoylpiperidin-3-yl]methyl 1,3-thiazole-4-carboxylate?
The canonical SMILES for [(3S)-1-benzoylpiperidin-3-yl]methyl 1,3-thiazole-4-carboxylate is O=C(OC[C@H]1CCCN(C(=O)c2ccccc2)C1)c1cscn1.
What is the InChIKey of [(3S)-1-benzoylpiperidin-3-yl]methyl 1,3-thiazole-4-carboxylate?
The InChIKey is BGBHQSXQWQHKNH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H18N2O3S/c20-16(14-6-2-1-3-7-14)19-8-4-5-13(9-19)10-22-17(21)15-11-23-12-18-15/h1-3,6-7,11-13H,4-5,8-10H2/t13-/m0/s1.
What are the key properties of [(3S)-1-benzoylpiperidin-3-yl]methyl 1,3-thiazole-4-carboxylate?
[(3S)-1-benzoylpiperidin-3-yl]methyl 1,3-thiazole-4-carboxylate has a molecular weight of 330.41 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-benzoylpiperidin-3-yl]methyl 1,3-thiazole-4-carboxylate is sourced from PubChem (CID 96528135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).