N-benzyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide

C29H31N3O4S2 — CID 16863476

IUPACN-benzyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCCOc1cccc2sc(N(Cc3ccccc3)C(=O)C3CCCN(S(=O)(=O)c4ccc(C)cc4)C3)nc12
InChIInChI=1S/C29H31N3O4S2/c1-3-36-25-12-7-13-26-27(25)30-29(37-26)32(19-22-9-5-4-6-10-22)28(33)23-11-8-18-31(20-23)38(34,35)24-16-14-21(2)15-17-24/h4-7,9-10,12-17,23H,3,8,11,18-20H2,1-2H3
InChIKeyOLRIBCIQXPSSPW-UHFFFAOYSA-N
MW549.72 g/mol
LogP5.64
Rot. Bonds8

About N-benzyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide

N-benzyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 16863476) has the molecular formula C29H31N3O4S2 and a molecular weight of 549.72 g/mol. Its IUPAC name is N-benzyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID16863476
Molecular FormulaC29H31N3O4S2
Molecular Weight549.72 g/mol
Exact Mass549.18
IUPAC NameN-benzyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCCOc1cccc2sc(N(Cc3ccccc3)C(=O)C3CCCN(S(=O)(=O)c4ccc(C)cc4)C3)nc12
InChIInChI=1S/C29H31N3O4S2/c1-3-36-25-12-7-13-26-27(25)30-29(37-26)32(19-22-9-5-4-6-10-22)28(33)23-11-8-18-31(20-23)38(34,35)24-16-14-21(2)15-17-24/h4-7,9-10,12-17,23H,3,8,11,18-20H2,1-2H3
InChIKeyOLRIBCIQXPSSPW-UHFFFAOYSA-N
XLogP5.64
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.72
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 16863479
N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863487
N-benzyl-1-(4-fluorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 16862578
N-benzyl-1-(4-methylphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 16939078
N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863539
1-(benzenesulfonyl)-N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 16862602
N-(furan-2-ylmethyl)-1-(4-methylphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 16863606
N-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 16862580
1-(benzenesulfonyl)-N-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 16862579
N-(4-ethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 16862544
N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 16831811
1-(benzenesulfonyl)-N-(furan-2-ylmethyl)-N-(4-methyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 16862683

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-benzyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide (CID 16863476) is N-benzyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-benzyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-benzyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide is CCOc1cccc2sc(N(Cc3ccccc3)C(=O)C3CCCN(S(=O)(=O)c4ccc(C)cc4)C3)nc12.
What is the InChIKey of N-benzyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is OLRIBCIQXPSSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4S2/c1-3-36-25-12-7-13-26-27(25)30-29(37-26)32(19-22-9-5-4-6-10-22)28(33)23-11-8-18-31(20-23)38(34,35)24-16-14-21(2)15-17-24/h4-7,9-10,12-17,23H,3,8,11,18-20H2,1-2H3.
What are the key properties of N-benzyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
N-benzyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 549.72 g/mol, XLogP of 5.64, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 16863476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).