(3S)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)piperidine-1-carboxamide

C18H22N6O2S — CID 97286184

IUPAC(3S)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)piperidine-1-carboxamide
SMILESCc1nc2ccc(NC(=O)N3CCC[C@H](c4nnc(CO)n4C)C3)cc2s1
InChIInChI=1S/C18H22N6O2S/c1-11-19-14-6-5-13(8-15(14)27-11)20-18(26)24-7-3-4-12(9-24)17-22-21-16(10-25)23(17)2/h5-6,8,12,25H,3-4,7,9-10H2,1-2H3,(H,20,26)/t12-/m0/s1
InChIKeyACOAHPXXENBJTQ-LBPRGKRZSA-N
MW386.48 g/mol
LogP2.64
Rot. Bonds3

About (3S)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)piperidine-1-carboxamide

(3S)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)piperidine-1-carboxamide (PubChem CID 97286184) has the molecular formula C18H22N6O2S and a molecular weight of 386.48 g/mol. Its IUPAC name is (3S)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)piperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)piperidine-1-carboxamide
PubChem CID97286184
Molecular FormulaC18H22N6O2S
Molecular Weight386.48 g/mol
Exact Mass386.15
IUPAC Name(3S)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)piperidine-1-carboxamide
SMILESCc1nc2ccc(NC(=O)N3CCC[C@H](c4nnc(CO)n4C)C3)cc2s1
InChIInChI=1S/C18H22N6O2S/c1-11-19-14-6-5-13(8-15(14)27-11)20-18(26)24-7-3-4-12(9-24)17-22-21-16(10-25)23(17)2/h5-6,8,12,25H,3-4,7,9-10H2,1-2H3,(H,20,26)/t12-/m0/s1
InChIKeyACOAHPXXENBJTQ-LBPRGKRZSA-N
XLogP2.64
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-hydroxy-N-(2-methyl-1,3-benzothiazol-6-yl)piperidine-1-carboxamide
CID 110890733
(3S)-N-(2-methyl-1,3-benzothiazol-6-yl)-3-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxamide
CID 137036839
(3S)-3-hydroxy-N-(2-methyl-1,3-benzothiazol-6-yl)pyrrolidine-1-carboxamide
CID 111431157
[5-[1-(6-fluoro-1,3-benzothiazol-2-yl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methanol
CID 139018528
(3S)-N-(2,1,3-benzoxadiazol-5-ylmethyl)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide
CID 126427935
1-[(3R)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone
CID 99961915
N-(2-cyclopropyl-1,3-benzothiazol-6-yl)-3-(trifluoromethyl)piperidine-1-carboxamide
CID 71882352
(3S)-1-N-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-3-N,3-N-diethylpiperidine-1,3-dicarboxamide
CID 126136195
2-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
CID 118786185
N-(2-methyl-1,3-benzothiazol-6-yl)-2-oxo-2-[(4S)-4-propylazepan-1-yl]acetamide
CID 97210944
2-(cyclopentylamino)-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 60848317
(2,4-dimethyl-1,3-thiazol-5-yl)-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 97191440

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)piperidine-1-carboxamide?
The IUPAC name of (3S)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)piperidine-1-carboxamide (CID 97286184) is (3S)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)piperidine-1-carboxamide.
What is the SMILES notation for (3S)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)piperidine-1-carboxamide?
The canonical SMILES for (3S)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)piperidine-1-carboxamide is Cc1nc2ccc(NC(=O)N3CCC[C@H](c4nnc(CO)n4C)C3)cc2s1.
What is the InChIKey of (3S)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)piperidine-1-carboxamide?
The InChIKey is ACOAHPXXENBJTQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H22N6O2S/c1-11-19-14-6-5-13(8-15(14)27-11)20-18(26)24-7-3-4-12(9-24)17-22-21-16(10-25)23(17)2/h5-6,8,12,25H,3-4,7,9-10H2,1-2H3,(H,20,26)/t12-/m0/s1.
What are the key properties of (3S)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)piperidine-1-carboxamide?
(3S)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)piperidine-1-carboxamide has a molecular weight of 386.48 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)piperidine-1-carboxamide is sourced from PubChem (CID 97286184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).