(3S)-N-(1,3-benzothiazol-5-yl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide

C16H18N6OS — CID 125131303

IUPAC(3S)-N-(1,3-benzothiazol-5-yl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
SMILESCc1nc([C@H]2CCCN(C(=O)Nc3ccc4scnc4c3)C2)n[nH]1
InChIInChI=1S/C16H18N6OS/c1-10-18-15(21-20-10)11-3-2-6-22(8-11)16(23)19-12-4-5-14-13(7-12)17-9-24-14/h4-5,7,9,11H,2-3,6,8H2,1H3,(H,19,23)(H,18,20,21)/t11-/m0/s1
InChIKeyAJTZVJYWBAIKFW-NSHDSACASA-N
MW342.43 g/mol
LogP3.13
Rot. Bonds2

About (3S)-N-(1,3-benzothiazol-5-yl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide

(3S)-N-(1,3-benzothiazol-5-yl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide (PubChem CID 125131303) has the molecular formula C16H18N6OS and a molecular weight of 342.43 g/mol. Its IUPAC name is (3S)-N-(1,3-benzothiazol-5-yl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-(1,3-benzothiazol-5-yl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
PubChem CID125131303
Molecular FormulaC16H18N6OS
Molecular Weight342.43 g/mol
Exact Mass342.13
IUPAC Name(3S)-N-(1,3-benzothiazol-5-yl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
SMILESCc1nc([C@H]2CCCN(C(=O)Nc3ccc4scnc4c3)C2)n[nH]1
InChIInChI=1S/C16H18N6OS/c1-10-18-15(21-20-10)11-3-2-6-22(8-11)16(23)19-12-4-5-14-13(7-12)17-9-24-14/h4-5,7,9,11H,2-3,6,8H2,1H3,(H,19,23)(H,18,20,21)/t11-/m0/s1
InChIKeyAJTZVJYWBAIKFW-NSHDSACASA-N
XLogP3.13
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzothiazol-5-ylcarbamoyl)piperidine-3-carboxylic acid
CID 122078635
(3R)-N-(6-cyano-3-pyridinyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 125168413
3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]piperidine-1-carboxamide
CID 74236414
N-(1,3-benzothiazol-5-yl)-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide
CID 99830066
(3R)-N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 97285122
(5-bromothiophen-3-yl)-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 127476732
N-(1,3-benzothiazol-5-yl)-4-[(1R,2R)-2-hydroxycyclohexyl]piperazine-1-carboxamide
CID 133115452
(3S)-N-(1,3-ditert-butylpyrazol-5-yl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 97321206
(3R)-N-[3-(furan-2-ylmethoxymethyl)phenyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 97321201
N-(1,3-benzothiazol-5-yl)-4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carboxamide
CID 118767759
(3S)-N-[5-(cyclopentylmethyl)-1,3,4-thiadiazol-2-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 97321208
N-(3-chlorophenyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 163340304

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(1,3-benzothiazol-5-yl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide?
The IUPAC name of (3S)-N-(1,3-benzothiazol-5-yl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide (CID 125131303) is (3S)-N-(1,3-benzothiazol-5-yl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide.
What is the SMILES notation for (3S)-N-(1,3-benzothiazol-5-yl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide?
The canonical SMILES for (3S)-N-(1,3-benzothiazol-5-yl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide is Cc1nc([C@H]2CCCN(C(=O)Nc3ccc4scnc4c3)C2)n[nH]1.
What is the InChIKey of (3S)-N-(1,3-benzothiazol-5-yl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide?
The InChIKey is AJTZVJYWBAIKFW-NSHDSACASA-N. The full InChI is InChI=1S/C16H18N6OS/c1-10-18-15(21-20-10)11-3-2-6-22(8-11)16(23)19-12-4-5-14-13(7-12)17-9-24-14/h4-5,7,9,11H,2-3,6,8H2,1H3,(H,19,23)(H,18,20,21)/t11-/m0/s1.
What are the key properties of (3S)-N-(1,3-benzothiazol-5-yl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide?
(3S)-N-(1,3-benzothiazol-5-yl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide has a molecular weight of 342.43 g/mol, XLogP of 3.13, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(1,3-benzothiazol-5-yl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 125131303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).