N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide

C27H29N3O4S2 — CID 16863539

IUPACN-(4-ethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCCc1cccc2sc(N(Cc3ccco3)C(=O)C3CCCN(S(=O)(=O)c4ccc(C)cc4)C3)nc12
InChIInChI=1S/C27H29N3O4S2/c1-3-20-7-4-10-24-25(20)28-27(35-24)30(18-22-9-6-16-34-22)26(31)21-8-5-15-29(17-21)36(32,33)23-13-11-19(2)12-14-23/h4,6-7,9-14,16,21H,3,5,8,15,17-18H2,1-2H3
InChIKeyDQXZXWLNWRJNBO-UHFFFAOYSA-N
MW523.68 g/mol
LogP5.39
Rot. Bonds7

About N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide

N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 16863539) has the molecular formula C27H29N3O4S2 and a molecular weight of 523.68 g/mol. Its IUPAC name is N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-(4-ethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID16863539
Molecular FormulaC27H29N3O4S2
Molecular Weight523.68 g/mol
Exact Mass523.16
IUPAC NameN-(4-ethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCCc1cccc2sc(N(Cc3ccco3)C(=O)C3CCCN(S(=O)(=O)c4ccc(C)cc4)C3)nc12
InChIInChI=1S/C27H29N3O4S2/c1-3-20-7-4-10-24-25(20)28-27(35-24)30(18-22-9-6-16-34-22)26(31)21-8-5-15-29(17-21)36(32,33)23-13-11-19(2)12-14-23/h4,6-7,9-14,16,21H,3,5,8,15,17-18H2,1-2H3
InChIKeyDQXZXWLNWRJNBO-UHFFFAOYSA-N
XLogP5.39
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.68
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide with MolForge

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Related Compounds

N-(furan-2-ylmethyl)-1-(4-methylphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 16863606
1-(benzenesulfonyl)-N-(furan-2-ylmethyl)-N-(4-methyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 16862683
N-(4-chloro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 16863530
1-(benzenesulfonyl)-N-(furan-2-ylmethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 16862703
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 16863584
N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16925114
N-(4-ethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 16862544
1-(benzenesulfonyl)-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)piperidine-3-carboxamide
CID 16862751
N-benzyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863476
1-(benzenesulfonyl)-N-(furan-2-ylmethyl)-N-(4-methylphenyl)piperidine-3-carboxamide
CID 55668767
(2R)-N-(furan-2-ylmethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 40922745
4-(azepan-1-ylsulfonyl)-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide
CID 44949526

Frequently Asked Questions

What is the IUPAC name of N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide (CID 16863539) is N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide is CCc1cccc2sc(N(Cc3ccco3)C(=O)C3CCCN(S(=O)(=O)c4ccc(C)cc4)C3)nc12.
What is the InChIKey of N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is DQXZXWLNWRJNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4S2/c1-3-20-7-4-10-24-25(20)28-27(35-24)30(18-22-9-6-16-34-22)26(31)21-8-5-15-29(17-21)36(32,33)23-13-11-19(2)12-14-23/h4,6-7,9-14,16,21H,3,5,8,15,17-18H2,1-2H3.
What are the key properties of N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 523.68 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 16863539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).