N-(1,3-benzothiazol-2-yl)-4-fluoro-N-(2-methylpropyl)-3-piperidin-1-ylsulfonylbenzamide

C23H26FN3O3S2 — CID 25469078

IUPACN-(1,3-benzothiazol-2-yl)-4-fluoro-N-(2-methylpropyl)-3-piperidin-1-ylsulfonylbenzamide
SMILESCC(C)CN(C(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1)c1nc2ccccc2s1
InChIInChI=1S/C23H26FN3O3S2/c1-16(2)15-27(23-25-19-8-4-5-9-20(19)31-23)22(28)17-10-11-18(24)21(14-17)32(29,30)26-12-6-3-7-13-26/h4-5,8-11,14,16H,3,6-7,12-13,15H2,1-2H3
InChIKeyOAOKTYFRMWEQSK-UHFFFAOYSA-N
MW475.61 g/mol
LogP4.91
Rot. Bonds6

About N-(1,3-benzothiazol-2-yl)-4-fluoro-N-(2-methylpropyl)-3-piperidin-1-ylsulfonylbenzamide

N-(1,3-benzothiazol-2-yl)-4-fluoro-N-(2-methylpropyl)-3-piperidin-1-ylsulfonylbenzamide (PubChem CID 25469078) has the molecular formula C23H26FN3O3S2 and a molecular weight of 475.61 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-4-fluoro-N-(2-methylpropyl)-3-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-4-fluoro-N-(2-methylpropyl)-3-piperidin-1-ylsulfonylbenzamide
PubChem CID25469078
Molecular FormulaC23H26FN3O3S2
Molecular Weight475.61 g/mol
Exact Mass475.14
IUPAC NameN-(1,3-benzothiazol-2-yl)-4-fluoro-N-(2-methylpropyl)-3-piperidin-1-ylsulfonylbenzamide
SMILESCC(C)CN(C(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1)c1nc2ccccc2s1
InChIInChI=1S/C23H26FN3O3S2/c1-16(2)15-27(23-25-19-8-4-5-9-20(19)31-23)22(28)17-10-11-18(24)21(14-17)32(29,30)26-12-6-3-7-13-26/h4-5,8-11,14,16H,3,6-7,12-13,15H2,1-2H3
InChIKeyOAOKTYFRMWEQSK-UHFFFAOYSA-N
XLogP4.91
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzothiazol-2-yl)-4-fluoro-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 37494431
N-(5-chloro-1,3-benzothiazol-2-yl)-N-ethyl-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 16546960
N-(1,3-benzothiazol-2-yl)-3,4-dichloro-N-(2-methylpropyl)benzamide
CID 7948646
N-(1,3-benzothiazol-2-yl)-N-ethyl-4-pyrrolidin-1-ylsulfonylbenzamide
CID 34189725
4-(azepan-1-ylsulfonyl)-N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
CID 18576586
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-piperidin-1-ylsulfonylbenzamide
CID 41027051
4-(azepan-1-ylsulfonyl)-N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
CID 44922743
N-(1,3-benzothiazol-2-yl)-3-(2,3-dihydroindol-1-ylsulfonyl)-N-(2-methylpropyl)benzamide
CID 2498617
N-(1,3-benzothiazol-2-yl)-N-(2-methylpropyl)-4-nitrobenzamide
CID 7733341
3-(azepan-1-ylsulfonyl)-N-(1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 41167603
N-(1,3-benzothiazol-2-yl)-N,5-dimethyl-4-pyrrolidin-1-ylsulfonylfuran-2-carboxamide
CID 55759058
4-fluoro-N-(2-hydroxypropyl)-3-piperidin-1-ylsulfonylbenzamide
CID 78856177

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-4-fluoro-N-(2-methylpropyl)-3-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-4-fluoro-N-(2-methylpropyl)-3-piperidin-1-ylsulfonylbenzamide (CID 25469078) is N-(1,3-benzothiazol-2-yl)-4-fluoro-N-(2-methylpropyl)-3-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-4-fluoro-N-(2-methylpropyl)-3-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-4-fluoro-N-(2-methylpropyl)-3-piperidin-1-ylsulfonylbenzamide is CC(C)CN(C(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-4-fluoro-N-(2-methylpropyl)-3-piperidin-1-ylsulfonylbenzamide?
The InChIKey is OAOKTYFRMWEQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O3S2/c1-16(2)15-27(23-25-19-8-4-5-9-20(19)31-23)22(28)17-10-11-18(24)21(14-17)32(29,30)26-12-6-3-7-13-26/h4-5,8-11,14,16H,3,6-7,12-13,15H2,1-2H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-4-fluoro-N-(2-methylpropyl)-3-piperidin-1-ylsulfonylbenzamide?
N-(1,3-benzothiazol-2-yl)-4-fluoro-N-(2-methylpropyl)-3-piperidin-1-ylsulfonylbenzamide has a molecular weight of 475.61 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-4-fluoro-N-(2-methylpropyl)-3-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 25469078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).