N-(6-chloro-1,3-benzothiazol-2-yl)-1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine-4-carboxamide

C18H20ClN5O3S2 — CID 46332130

IUPACN-(6-chloro-1,3-benzothiazol-2-yl)-1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine-4-carboxamide
SMILESCc1nc(S(=O)(=O)N2CCC(C(=O)Nc3nc4ccc(Cl)cc4s3)CC2)cn1C
InChIInChI=1S/C18H20ClN5O3S2/c1-11-20-16(10-23(11)2)29(26,27)24-7-5-12(6-8-24)17(25)22-18-21-14-4-3-13(19)9-15(14)28-18/h3-4,9-10,12H,5-8H2,1-2H3,(H,21,22,25)
InChIKeyXTFYLMNAWQOGJD-UHFFFAOYSA-N
MW453.98 g/mol
LogP3.03
Rot. Bonds4

About N-(6-chloro-1,3-benzothiazol-2-yl)-1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine-4-carboxamide

N-(6-chloro-1,3-benzothiazol-2-yl)-1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine-4-carboxamide (PubChem CID 46332130) has the molecular formula C18H20ClN5O3S2 and a molecular weight of 453.98 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzothiazol-2-yl)-1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine-4-carboxamide
PubChem CID46332130
Molecular FormulaC18H20ClN5O3S2
Molecular Weight453.98 g/mol
Exact Mass453.07
IUPAC NameN-(6-chloro-1,3-benzothiazol-2-yl)-1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine-4-carboxamide
SMILESCc1nc(S(=O)(=O)N2CCC(C(=O)Nc3nc4ccc(Cl)cc4s3)CC2)cn1C
InChIInChI=1S/C18H20ClN5O3S2/c1-11-20-16(10-23(11)2)29(26,27)24-7-5-12(6-8-24)17(25)22-18-21-14-4-3-13(19)9-15(14)28-18/h3-4,9-10,12H,5-8H2,1-2H3,(H,21,22,25)
InChIKeyXTFYLMNAWQOGJD-UHFFFAOYSA-N
XLogP3.03
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.98
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(6-chloro-1,3-benzothiazol-2-yl)cyclobutanecarboxamide
CID 836745
N-(6-methyl-1,3-benzothiazol-2-yl)-1-methylsulfonylpiperidine-4-carboxamide
CID 19582082
N-(6-methyl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 3242369
N-(6-fluoro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 16831705
1-(2,5-dichlorophenyl)sulfonyl-N-(4,5-dimethyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 99141993
N-cyclooctyl-1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine-4-carboxamide
CID 46332114
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-morpholin-4-ylsulfonylimidazol-1-yl)acetamide
CID 46341352
1-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonyl-N-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 24562992
1-(1,2-dimethylimidazol-4-yl)sulfonyl-N-(2-ethoxyphenyl)piperidine-4-carboxamide
CID 46332156
1-(2-fluorophenyl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 26909695
N-(1-amino-1-oxopropan-2-yl)-1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine-4-carboxamide
CID 49320695
N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)cyclopentanecarboxamide
CID 4219162

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine-4-carboxamide (CID 46332130) is N-(6-chloro-1,3-benzothiazol-2-yl)-1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine-4-carboxamide is Cc1nc(S(=O)(=O)N2CCC(C(=O)Nc3nc4ccc(Cl)cc4s3)CC2)cn1C.
What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine-4-carboxamide?
The InChIKey is XTFYLMNAWQOGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O3S2/c1-11-20-16(10-23(11)2)29(26,27)24-7-5-12(6-8-24)17(25)22-18-21-14-4-3-13(19)9-15(14)28-18/h3-4,9-10,12H,5-8H2,1-2H3,(H,21,22,25).
What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine-4-carboxamide?
N-(6-chloro-1,3-benzothiazol-2-yl)-1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine-4-carboxamide has a molecular weight of 453.98 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzothiazol-2-yl)-1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 46332130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).