ethyl 1-[4-[(6-acetamido-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperidine-3-carboxylate

C24H26N4O6S2 — CID 43937098

IUPACethyl 1-[4-[(6-acetamido-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4ccc(NC(C)=O)cc4s3)cc2)C1
InChIInChI=1S/C24H26N4O6S2/c1-3-34-23(31)17-5-4-12-28(14-17)36(32,33)19-9-6-16(7-10-19)22(30)27-24-26-20-11-8-18(25-15(2)29)13-21(20)35-24/h6-11,13,17H,3-5,12,14H2,1-2H3,(H,25,29)(H,26,27,30)
InChIKeyNGXNDCWENJWQJP-UHFFFAOYSA-N
MW530.63 g/mol
LogP3.47
Rot. Bonds7

About ethyl 1-[4-[(6-acetamido-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperidine-3-carboxylate

ethyl 1-[4-[(6-acetamido-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperidine-3-carboxylate (PubChem CID 43937098) has the molecular formula C24H26N4O6S2 and a molecular weight of 530.63 g/mol. Its IUPAC name is ethyl 1-[4-[(6-acetamido-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[(6-acetamido-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperidine-3-carboxylate
PubChem CID43937098
Molecular FormulaC24H26N4O6S2
Molecular Weight530.63 g/mol
Exact Mass530.13
IUPAC Nameethyl 1-[4-[(6-acetamido-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4ccc(NC(C)=O)cc4s3)cc2)C1
InChIInChI=1S/C24H26N4O6S2/c1-3-34-23(31)17-5-4-12-28(14-17)36(32,33)19-9-6-16(7-10-19)22(30)27-24-26-20-11-8-18(25-15(2)29)13-21(20)35-24/h6-11,13,17H,3-5,12,14H2,1-2H3,(H,25,29)(H,26,27,30)
InChIKeyNGXNDCWENJWQJP-UHFFFAOYSA-N
XLogP3.47
TPSA134.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.63
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 1-[4-[(6-acetamido-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (3R)-1-[4-(methylcarbamoyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 27299704
4-(azepan-1-ylsulfonyl)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 2701476
N-(6-fluoro-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 16828886
ethyl (3R)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884372
ethyl (3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884371
ethyl (3S)-1-[4-[4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]sulfonylphenyl]phenyl]sulfonylpiperidine-3-carboxylate
CID 98207041
1-(4-tert-butylphenyl)sulfonyl-N-[6-[(2,4-difluoro-3-methoxybenzoyl)amino]-1,3-benzothiazol-2-yl]piperidine-3-carboxamide
CID 172880286
N-(6-bromo-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 16862782
ethyl 1-[4-[[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperidine-3-carboxylate
CID 23793662
ethyl (3S)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 2205762
ethyl (3R)-1-(4-sulfamoylphenyl)sulfonylpiperidine-3-carboxylate
CID 2198274
4-(3-methylpiperidin-1-yl)sulfonyl-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)benzamide
CID 3333979

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[(6-acetamido-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperidine-3-carboxylate?
The IUPAC name of ethyl 1-[4-[(6-acetamido-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperidine-3-carboxylate (CID 43937098) is ethyl 1-[4-[(6-acetamido-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-[(6-acetamido-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[4-[(6-acetamido-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperidine-3-carboxylate is CCOC(=O)C1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4ccc(NC(C)=O)cc4s3)cc2)C1.
What is the InChIKey of ethyl 1-[4-[(6-acetamido-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperidine-3-carboxylate?
The InChIKey is NGXNDCWENJWQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O6S2/c1-3-34-23(31)17-5-4-12-28(14-17)36(32,33)19-9-6-16(7-10-19)22(30)27-24-26-20-11-8-18(25-15(2)29)13-21(20)35-24/h6-11,13,17H,3-5,12,14H2,1-2H3,(H,25,29)(H,26,27,30).
What are the key properties of ethyl 1-[4-[(6-acetamido-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperidine-3-carboxylate?
ethyl 1-[4-[(6-acetamido-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperidine-3-carboxylate has a molecular weight of 530.63 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[(6-acetamido-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 43937098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).