4-benzylsulfonyl-N-(2-methyl-1,3-benzothiazol-5-yl)piperidine-1-carboxamide

C21H23N3O3S2 — CID 121022782

IUPAC4-benzylsulfonyl-N-(2-methyl-1,3-benzothiazol-5-yl)piperidine-1-carboxamide
SMILESCc1nc2cc(NC(=O)N3CCC(S(=O)(=O)Cc4ccccc4)CC3)ccc2s1
InChIInChI=1S/C21H23N3O3S2/c1-15-22-19-13-17(7-8-20(19)28-15)23-21(25)24-11-9-18(10-12-24)29(26,27)14-16-5-3-2-4-6-16/h2-8,13,18H,9-12,14H2,1H3,(H,23,25)
InChIKeySIAWWDRXPXLIIT-UHFFFAOYSA-N
MW429.57 g/mol
LogP4.22
Rot. Bonds4

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

4-benzylsulfonyl-N-(2-methyl-1,3-benzothiazol-5-yl)piperidine-1-carboxamide (PubChem CID 121022782) has the molecular formula C21H23N3O3S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is 4-benzylsulfonyl-N-(2-methyl-1,3-benzothiazol-5-yl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-benzylsulfonyl-N-(2-methyl-1,3-benzothiazol-5-yl)piperidine-1-carboxamide
PubChem CID121022782
Molecular FormulaC21H23N3O3S2
Molecular Weight429.57 g/mol
Exact Mass429.12
IUPAC Name4-benzylsulfonyl-N-(2-methyl-1,3-benzothiazol-5-yl)piperidine-1-carboxamide
SMILESCc1nc2cc(NC(=O)N3CCC(S(=O)(=O)Cc4ccccc4)CC3)ccc2s1
InChIInChI=1S/C21H23N3O3S2/c1-15-22-19-13-17(7-8-20(19)28-15)23-21(25)24-11-9-18(10-12-24)29(26,27)14-16-5-3-2-4-6-16/h2-8,13,18H,9-12,14H2,1H3,(H,23,25)
InChIKeySIAWWDRXPXLIIT-UHFFFAOYSA-N
XLogP4.22
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-benzylsulfonyl-N-(5-methyl-1,3-thiazol-2-yl)piperidine-1-carboxamide
CID 119105567
1-benzothiophen-2-yl-(4-benzylsulfonylpiperidin-1-yl)methanone
CID 119105549
4-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 72858123
N-(2-phenyl-1,3-benzothiazol-5-yl)piperidine-1-carboxamide
CID 130248858
(3S)-3-hydroxy-N-(2-methyl-1,3-benzothiazol-6-yl)pyrrolidine-1-carboxamide
CID 111431157
4-benzylsulfonyl-N-(2-methoxyethyl)piperidine-1-carboxamide
CID 119105569
(3R,4R)-3-hydroxy-N-(2-methyl-1,3-benzothiazol-5-yl)-4-(triazol-1-yl)pyrrolidine-1-carboxamide
CID 167760340
4-(furan-2-ylmethylsulfonyl)-N-(4-methylphenyl)piperidine-1-carboxamide
CID 90590668
4-[benzyl(propan-2-yl)sulfamoyl]-N-(2-methyl-1,3-benzothiazol-5-yl)benzamide
CID 16833533
N-(9H-fluoren-2-yl)-4-[2-(methanesulfonamido)-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazine-1-carboxamide
CID 11512687
3-hydroxy-N-(2-methyl-1,3-benzothiazol-6-yl)piperidine-1-carboxamide
CID 110890733
2-[[4-(2-methyl-1,3-benzothiazol-5-yl)piperazin-1-yl]sulfonylamino]-3-phenylpropanoic acid
CID 143065309

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfonyl-N-(2-methyl-1,3-benzothiazol-5-yl)piperidine-1-carboxamide?
The IUPAC name of 4-benzylsulfonyl-N-(2-methyl-1,3-benzothiazol-5-yl)piperidine-1-carboxamide (CID 121022782) is 4-benzylsulfonyl-N-(2-methyl-1,3-benzothiazol-5-yl)piperidine-1-carboxamide.
What is the SMILES notation for 4-benzylsulfonyl-N-(2-methyl-1,3-benzothiazol-5-yl)piperidine-1-carboxamide?
The canonical SMILES for 4-benzylsulfonyl-N-(2-methyl-1,3-benzothiazol-5-yl)piperidine-1-carboxamide is Cc1nc2cc(NC(=O)N3CCC(S(=O)(=O)Cc4ccccc4)CC3)ccc2s1.
What is the InChIKey of 4-benzylsulfonyl-N-(2-methyl-1,3-benzothiazol-5-yl)piperidine-1-carboxamide?
The InChIKey is SIAWWDRXPXLIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S2/c1-15-22-19-13-17(7-8-20(19)28-15)23-21(25)24-11-9-18(10-12-24)29(26,27)14-16-5-3-2-4-6-16/h2-8,13,18H,9-12,14H2,1H3,(H,23,25).
What are the key properties of 4-benzylsulfonyl-N-(2-methyl-1,3-benzothiazol-5-yl)piperidine-1-carboxamide?
4-benzylsulfonyl-N-(2-methyl-1,3-benzothiazol-5-yl)piperidine-1-carboxamide has a molecular weight of 429.57 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfonyl-N-(2-methyl-1,3-benzothiazol-5-yl)piperidine-1-carboxamide is sourced from PubChem (CID 121022782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).