N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)piperidine-4-carboxamide

C14H17N3OS2 — CID 43702575

IUPACN-(2-methylsulfanyl-1,3-benzothiazol-6-yl)piperidine-4-carboxamide
SMILESCSc1nc2ccc(NC(=O)C3CCNCC3)cc2s1
InChIInChI=1S/C14H17N3OS2/c1-19-14-17-11-3-2-10(8-12(11)20-14)16-13(18)9-4-6-15-7-5-9/h2-3,8-9,15H,4-7H2,1H3,(H,16,18)
InChIKeyVDFXYRRMDATXQA-UHFFFAOYSA-N
MW307.44 g/mol
LogP2.96
Rot. Bonds3

About N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)piperidine-4-carboxamide

N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)piperidine-4-carboxamide (PubChem CID 43702575) has the molecular formula C14H17N3OS2 and a molecular weight of 307.44 g/mol. Its IUPAC name is N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(2-methylsulfanyl-1,3-benzothiazol-6-yl)piperidine-4-carboxamide
PubChem CID43702575
Molecular FormulaC14H17N3OS2
Molecular Weight307.44 g/mol
Exact Mass307.08
IUPAC NameN-(2-methylsulfanyl-1,3-benzothiazol-6-yl)piperidine-4-carboxamide
SMILESCSc1nc2ccc(NC(=O)C3CCNCC3)cc2s1
InChIInChI=1S/C14H17N3OS2/c1-19-14-17-11-3-2-10(8-12(11)20-14)16-13(18)9-4-6-15-7-5-9/h2-3,8-9,15H,4-7H2,1H3,(H,16,18)
InChIKeyVDFXYRRMDATXQA-UHFFFAOYSA-N
XLogP2.96
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)pyrrolidine-3-carboxamide
CID 55150236
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)cyclohexanecarboxamide
CID 672510
N-(2-methyl-1,3-benzothiazol-6-yl)piperidine-4-carboxamide
CID 43702522
N-(2-tert-butyl-1,3-benzothiazol-6-yl)piperidine-4-carboxamide
CID 119317985
trans-(1R,2R)-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 94848507
2-amino-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)cyclohexane-1-carboxamide
CID 64822745
(1R,2S,3S,4R)-3-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98336494
4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122074036
3-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)piperidine-3-carboxamide
CID 63130297
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)benzamide
CID 959118
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-9H-xanthene-9-carboxamide
CID 43952401
(2S)-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 26693774

Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)piperidine-4-carboxamide?
The IUPAC name of N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)piperidine-4-carboxamide (CID 43702575) is N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)piperidine-4-carboxamide?
The canonical SMILES for N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)piperidine-4-carboxamide is CSc1nc2ccc(NC(=O)C3CCNCC3)cc2s1.
What is the InChIKey of N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)piperidine-4-carboxamide?
The InChIKey is VDFXYRRMDATXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS2/c1-19-14-17-11-3-2-10(8-12(11)20-14)16-13(18)9-4-6-15-7-5-9/h2-3,8-9,15H,4-7H2,1H3,(H,16,18).
What are the key properties of N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)piperidine-4-carboxamide?
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)piperidine-4-carboxamide has a molecular weight of 307.44 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)piperidine-4-carboxamide is sourced from PubChem (CID 43702575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).