N-(1,3-benzothiazol-2-ylmethyl)-1-(4-ethoxyphenyl)sulfonyl-N-methylpiperidine-4-carboxamide

C23H27N3O4S2 — CID 39966577

IUPACN-(1,3-benzothiazol-2-ylmethyl)-1-(4-ethoxyphenyl)sulfonyl-N-methylpiperidine-4-carboxamide
SMILESCCOc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)Cc3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C23H27N3O4S2/c1-3-30-18-8-10-19(11-9-18)32(28,29)26-14-12-17(13-15-26)23(27)25(2)16-22-24-20-6-4-5-7-21(20)31-22/h4-11,17H,3,12-16H2,1-2H3
InChIKeyIAAFTRNSYZVJMT-UHFFFAOYSA-N
MW473.62 g/mol
LogP3.75
Rot. Bonds7

About N-(1,3-benzothiazol-2-ylmethyl)-1-(4-ethoxyphenyl)sulfonyl-N-methylpiperidine-4-carboxamide

N-(1,3-benzothiazol-2-ylmethyl)-1-(4-ethoxyphenyl)sulfonyl-N-methylpiperidine-4-carboxamide (PubChem CID 39966577) has the molecular formula C23H27N3O4S2 and a molecular weight of 473.62 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-1-(4-ethoxyphenyl)sulfonyl-N-methylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-1-(4-ethoxyphenyl)sulfonyl-N-methylpiperidine-4-carboxamide
PubChem CID39966577
Molecular FormulaC23H27N3O4S2
Molecular Weight473.62 g/mol
Exact Mass473.14
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-1-(4-ethoxyphenyl)sulfonyl-N-methylpiperidine-4-carboxamide
SMILESCCOc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)Cc3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C23H27N3O4S2/c1-3-30-18-8-10-19(11-9-18)32(28,29)26-14-12-17(13-15-26)23(27)25(2)16-22-24-20-6-4-5-7-21(20)31-22/h4-11,17H,3,12-16H2,1-2H3
InChIKeyIAAFTRNSYZVJMT-UHFFFAOYSA-N
XLogP3.75
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2-chlorophenyl)methyl]-1-(4-ethoxyphenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 31288395
N-(1,3-benzothiazol-2-ylmethyl)-N-methylcyclopropanecarboxamide
CID 60666090
N-(1,3-benzothiazol-2-ylmethyl)-1-(2,2-dimethylpropanoyl)-N-methylpiperidine-4-carboxamide
CID 18117670
1-(4-ethoxyphenyl)sulfonyl-N-methyl-N-[2-(2-methylphenoxy)ethyl]piperidine-4-carboxamide
CID 31670247
ethyl 1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]piperidine-4-carboxylate
CID 8772958
1-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide
CID 26250294
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 41440007
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 32622153
N-(1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 16831825
methyl 1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]piperidine-4-carboxylate
CID 8754643
1-(4-methoxyphenyl)sulfonyl-N-methyl-N-[(3-methylthiophen-2-yl)methyl]piperidine-4-carboxamide
CID 55364438
N-[(4-ethoxyphenyl)methyl]-N-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 27822863

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-1-(4-ethoxyphenyl)sulfonyl-N-methylpiperidine-4-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-1-(4-ethoxyphenyl)sulfonyl-N-methylpiperidine-4-carboxamide (CID 39966577) is N-(1,3-benzothiazol-2-ylmethyl)-1-(4-ethoxyphenyl)sulfonyl-N-methylpiperidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-1-(4-ethoxyphenyl)sulfonyl-N-methylpiperidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-1-(4-ethoxyphenyl)sulfonyl-N-methylpiperidine-4-carboxamide is CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)Cc3nc4ccccc4s3)CC2)cc1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-1-(4-ethoxyphenyl)sulfonyl-N-methylpiperidine-4-carboxamide?
The InChIKey is IAAFTRNSYZVJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S2/c1-3-30-18-8-10-19(11-9-18)32(28,29)26-14-12-17(13-15-26)23(27)25(2)16-22-24-20-6-4-5-7-21(20)31-22/h4-11,17H,3,12-16H2,1-2H3.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-1-(4-ethoxyphenyl)sulfonyl-N-methylpiperidine-4-carboxamide?
N-(1,3-benzothiazol-2-ylmethyl)-1-(4-ethoxyphenyl)sulfonyl-N-methylpiperidine-4-carboxamide has a molecular weight of 473.62 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-1-(4-ethoxyphenyl)sulfonyl-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 39966577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).