1-butylsulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide

C24H29N3O3S2 — CID 52639048

IUPAC1-butylsulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide
SMILESCCCCS(=O)(=O)N1CCC(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)CC1
InChIInChI=1S/C24H29N3O3S2/c1-3-4-15-32(29,30)27-13-11-18(12-14-27)23(28)25-20-8-6-19(7-9-20)24-26-21-10-5-17(2)16-22(21)31-24/h5-10,16,18H,3-4,11-15H2,1-2H3,(H,25,28)
InChIKeyDTNNXMNKHQXMFT-UHFFFAOYSA-N
MW471.65 g/mol
LogP5.05
Rot. Bonds7

About 1-butylsulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide

1-butylsulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide (PubChem CID 52639048) has the molecular formula C24H29N3O3S2 and a molecular weight of 471.65 g/mol. Its IUPAC name is 1-butylsulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-butylsulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide
PubChem CID52639048
Molecular FormulaC24H29N3O3S2
Molecular Weight471.65 g/mol
Exact Mass471.17
IUPAC Name1-butylsulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide
SMILESCCCCS(=O)(=O)N1CCC(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)CC1
InChIInChI=1S/C24H29N3O3S2/c1-3-4-15-32(29,30)27-13-11-18(12-14-27)23(28)25-20-8-6-19(7-9-20)24-26-21-10-5-17(2)16-22(21)31-24/h5-10,16,18H,3-4,11-15H2,1-2H3,(H,25,28)
InChIKeyDTNNXMNKHQXMFT-UHFFFAOYSA-N
XLogP5.05
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.65
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(benzenesulfonyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-3-carboxamide
CID 16828872
1-butylsulfonyl-N-[4-(propanoylamino)phenyl]piperidine-4-carboxamide
CID 55788014
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-(6-phenylpyrimidin-4-yl)piperidine-4-carboxamide
CID 90519041
1-(4-fluorophenyl)sulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-3-carboxamide
CID 16861454
1-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-N-pyridin-2-ylpiperidine-4-carboxamide
CID 55816454
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 19165577
1-(5-chlorothiophen-2-yl)sulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2-carboxamide
CID 16830853
N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 25187966
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-methylsulfonylpropanamide
CID 110620089
N-(3-acetylphenyl)-1-butylsulfonylpiperidine-4-carboxamide
CID 113007849
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
CID 60527240
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 22197212

Frequently Asked Questions

What is the IUPAC name of 1-butylsulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-butylsulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide (CID 52639048) is 1-butylsulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-butylsulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-butylsulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide is CCCCS(=O)(=O)N1CCC(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)CC1.
What is the InChIKey of 1-butylsulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide?
The InChIKey is DTNNXMNKHQXMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S2/c1-3-4-15-32(29,30)27-13-11-18(12-14-27)23(28)25-20-8-6-19(7-9-20)24-26-21-10-5-17(2)16-22(21)31-24/h5-10,16,18H,3-4,11-15H2,1-2H3,(H,25,28).
What are the key properties of 1-butylsulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide?
1-butylsulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide has a molecular weight of 471.65 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 52639048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).