N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide

C27H29N3O5S2 — CID 16863584

IUPACN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC(C(=O)N(Cc3ccco3)c3nc4c(C)cc(C)cc4s3)C2)cc1
InChIInChI=1S/C27H29N3O5S2/c1-18-14-19(2)25-24(15-18)36-27(28-25)30(17-22-7-5-13-35-22)26(31)20-6-4-12-29(16-20)37(32,33)23-10-8-21(34-3)9-11-23/h5,7-11,13-15,20H,4,6,12,16-17H2,1-3H3
InChIKeyKFHFCTJKYAEMBN-UHFFFAOYSA-N
MW539.68 g/mol
LogP5.15
Rot. Bonds7

About N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 16863584) has the molecular formula C27H29N3O5S2 and a molecular weight of 539.68 g/mol. Its IUPAC name is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID16863584
Molecular FormulaC27H29N3O5S2
Molecular Weight539.68 g/mol
Exact Mass539.15
IUPAC NameN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC(C(=O)N(Cc3ccco3)c3nc4c(C)cc(C)cc4s3)C2)cc1
InChIInChI=1S/C27H29N3O5S2/c1-18-14-19(2)25-24(15-18)36-27(28-25)30(17-22-7-5-13-35-22)26(31)20-6-4-12-29(16-20)37(32,33)23-10-8-21(34-3)9-11-23/h5,7-11,13-15,20H,4,6,12,16-17H2,1-3H3
InChIKeyKFHFCTJKYAEMBN-UHFFFAOYSA-N
XLogP5.15
TPSA92.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.68
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide (CID 16863584) is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide is COc1ccc(S(=O)(=O)N2CCCC(C(=O)N(Cc3ccco3)c3nc4c(C)cc(C)cc4s3)C2)cc1.
What is the InChIKey of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is KFHFCTJKYAEMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5S2/c1-18-14-19(2)25-24(15-18)36-27(28-25)30(17-22-7-5-13-35-22)26(31)20-6-4-12-29(16-20)37(32,33)23-10-8-21(34-3)9-11-23/h5,7-11,13-15,20H,4,6,12,16-17H2,1-3H3.
What are the key properties of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 539.68 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 16863584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).