[(3S)-3-(1,3-benzothiazol-2-ylmethyl)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

C23H23N5OS — CID 143981153

IUPAC[(3S)-3-(1,3-benzothiazol-2-ylmethyl)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@H](Cc3nc4ccccc4s3)C2)c1
InChIInChI=1S/C23H23N5OS/c1-16-8-9-20(28-24-10-11-25-28)18(13-16)23(29)27-12-4-5-17(15-27)14-22-26-19-6-2-3-7-21(19)30-22/h2-3,6-11,13,17H,4-5,12,14-15H2,1H3/t17-/m0/s1
InChIKeyYCCUNPPIEZNFBC-KRWDZBQOSA-N
MW417.54 g/mol
LogP4.28
Rot. Bonds4

About [(3S)-3-(1,3-benzothiazol-2-ylmethyl)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

[(3S)-3-(1,3-benzothiazol-2-ylmethyl)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 143981153) has the molecular formula C23H23N5OS and a molecular weight of 417.54 g/mol. Its IUPAC name is [(3S)-3-(1,3-benzothiazol-2-ylmethyl)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(3S)-3-(1,3-benzothiazol-2-ylmethyl)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID143981153
Molecular FormulaC23H23N5OS
Molecular Weight417.54 g/mol
Exact Mass417.16
IUPAC Name[(3S)-3-(1,3-benzothiazol-2-ylmethyl)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@H](Cc3nc4ccccc4s3)C2)c1
InChIInChI=1S/C23H23N5OS/c1-16-8-9-20(28-24-10-11-25-28)18(13-16)23(29)27-12-4-5-17(15-27)14-22-26-19-6-2-3-7-21(19)30-22/h2-3,6-11,13,17H,4-5,12,14-15H2,1H3/t17-/m0/s1
InChIKeyYCCUNPPIEZNFBC-KRWDZBQOSA-N
XLogP4.28
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3S)-3-(1,3-benzothiazol-2-ylmethyl)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone with MolForge

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Related Compounds

[(3R)-3-(hydroxymethyl)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 70226915
3-(1,3-benzothiazol-2-ylmethyl)piperidine-1-carboxylic acid
CID 67401826
[(1R,6S)-8-(1,3-benzothiazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 57405475
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 9234897
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone
CID 9235459
[(3R)-3-[(3-methyl-2-pyridinyl)oxy]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 130394208
1,3-benzothiazol-2-ylmethyl 1-(4-methylbenzoyl)piperidine-3-carboxylate
CID 55623363
[(1R,6S)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;hydrochloride
CID 67982219
1-(3-aminopiperidin-1-yl)-2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutan-1-one;dihydrochloride
CID 119377863
1,3-benzothiazol-2-yl-[(3S)-3-[(E)-but-2-enyl]piperidin-1-yl]methanone
CID 144766374
(4-methylpyrimidin-5-yl)-[(3R)-3-(quinolin-3-ylmethyl)piperidin-1-yl]methanone
CID 124970815
(3-ethylpiperidin-1-yl)-(2-hydroxy-5-methylphenyl)methanone
CID 43430151

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(1,3-benzothiazol-2-ylmethyl)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(3S)-3-(1,3-benzothiazol-2-ylmethyl)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 143981153) is [(3S)-3-(1,3-benzothiazol-2-ylmethyl)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(3S)-3-(1,3-benzothiazol-2-ylmethyl)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(3S)-3-(1,3-benzothiazol-2-ylmethyl)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@H](Cc3nc4ccccc4s3)C2)c1.
What is the InChIKey of [(3S)-3-(1,3-benzothiazol-2-ylmethyl)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is YCCUNPPIEZNFBC-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H23N5OS/c1-16-8-9-20(28-24-10-11-25-28)18(13-16)23(29)27-12-4-5-17(15-27)14-22-26-19-6-2-3-7-21(19)30-22/h2-3,6-11,13,17H,4-5,12,14-15H2,1H3/t17-/m0/s1.
What are the key properties of [(3S)-3-(1,3-benzothiazol-2-ylmethyl)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
[(3S)-3-(1,3-benzothiazol-2-ylmethyl)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 417.54 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(1,3-benzothiazol-2-ylmethyl)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 143981153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).