N-(6-butyl-1,3-benzothiazol-2-yl)-1-methylsulfonylpiperidine-4-carboxamide

C18H25N3O3S2 — CID 24603334

IUPACN-(6-butyl-1,3-benzothiazol-2-yl)-1-methylsulfonylpiperidine-4-carboxamide
SMILESCCCCc1ccc2nc(NC(=O)C3CCN(S(C)(=O)=O)CC3)sc2c1
InChIInChI=1S/C18H25N3O3S2/c1-3-4-5-13-6-7-15-16(12-13)25-18(19-15)20-17(22)14-8-10-21(11-9-14)26(2,23)24/h6-7,12,14H,3-5,8-11H2,1-2H3,(H,19,20,22)
InChIKeyZJUOJFMTMWXILY-UHFFFAOYSA-N
MW395.55 g/mol
LogP3.25
Rot. Bonds6

About N-(6-butyl-1,3-benzothiazol-2-yl)-1-methylsulfonylpiperidine-4-carboxamide

N-(6-butyl-1,3-benzothiazol-2-yl)-1-methylsulfonylpiperidine-4-carboxamide (PubChem CID 24603334) has the molecular formula C18H25N3O3S2 and a molecular weight of 395.55 g/mol. Its IUPAC name is N-(6-butyl-1,3-benzothiazol-2-yl)-1-methylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(6-butyl-1,3-benzothiazol-2-yl)-1-methylsulfonylpiperidine-4-carboxamide
PubChem CID24603334
Molecular FormulaC18H25N3O3S2
Molecular Weight395.55 g/mol
Exact Mass395.13
IUPAC NameN-(6-butyl-1,3-benzothiazol-2-yl)-1-methylsulfonylpiperidine-4-carboxamide
SMILESCCCCc1ccc2nc(NC(=O)C3CCN(S(C)(=O)=O)CC3)sc2c1
InChIInChI=1S/C18H25N3O3S2/c1-3-4-5-13-6-7-15-16(12-13)25-18(19-15)20-17(22)14-8-10-21(11-9-14)26(2,23)24/h6-7,12,14H,3-5,8-11H2,1-2H3,(H,19,20,22)
InChIKeyZJUOJFMTMWXILY-UHFFFAOYSA-N
XLogP3.25
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-methyl-1,3-benzothiazol-2-yl)-1-methylsulfonylpiperidine-4-carboxamide
CID 19582082
N-(6-butyl-1,3-benzothiazol-2-yl)-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 55630197
4-butyl-N-(6-ethyl-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
CID 108745483
1-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonyl-N-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 24562992
N-[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]-1-methylsulfonylpiperidine-4-carboxamide
CID 17442649
4-butyl-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
CID 3446299
N-(6-methyl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 3242369
1-butylsulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide
CID 52639048
ethyl 2,5-dimethyl-4-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate
CID 53094671
2-bromo-N-(6-butyl-1,3-benzothiazol-2-yl)-3-methylbutanamide
CID 17244883
methyl N-[2-[(6-butyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]carbamate
CID 60529886
1-methyl-N-[6-(methylsulfonylmethylsulfonylamino)-1,3-benzothiazol-2-yl]piperidine-4-carboxamide
CID 175840018

Frequently Asked Questions

What is the IUPAC name of N-(6-butyl-1,3-benzothiazol-2-yl)-1-methylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(6-butyl-1,3-benzothiazol-2-yl)-1-methylsulfonylpiperidine-4-carboxamide (CID 24603334) is N-(6-butyl-1,3-benzothiazol-2-yl)-1-methylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(6-butyl-1,3-benzothiazol-2-yl)-1-methylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(6-butyl-1,3-benzothiazol-2-yl)-1-methylsulfonylpiperidine-4-carboxamide is CCCCc1ccc2nc(NC(=O)C3CCN(S(C)(=O)=O)CC3)sc2c1.
What is the InChIKey of N-(6-butyl-1,3-benzothiazol-2-yl)-1-methylsulfonylpiperidine-4-carboxamide?
The InChIKey is ZJUOJFMTMWXILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3S2/c1-3-4-5-13-6-7-15-16(12-13)25-18(19-15)20-17(22)14-8-10-21(11-9-14)26(2,23)24/h6-7,12,14H,3-5,8-11H2,1-2H3,(H,19,20,22).
What are the key properties of N-(6-butyl-1,3-benzothiazol-2-yl)-1-methylsulfonylpiperidine-4-carboxamide?
N-(6-butyl-1,3-benzothiazol-2-yl)-1-methylsulfonylpiperidine-4-carboxamide has a molecular weight of 395.55 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-butyl-1,3-benzothiazol-2-yl)-1-methylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 24603334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).