N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide

C27H33N3O5S2 — CID 16863594

About N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide

N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide (PubChem CID 16863594) has the molecular formula C27H33N3O5S2 and a molecular weight of 543.71 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide
• PubChem CID: 16863594
• Molecular Formula: C27H33N3O5S2
• Molecular Weight: 543.71 g/mol
• Exact Mass: 543.19
• IUPAC Name: N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide
• SMILES: COc1ccc(S(=O)(=O)N2CCCC(C(=O)N(CC3CCCO3)c3nc4c(C)c(C)ccc4s3)C2)cc1
• InChI: InChI=1S/C27H33N3O5S2/c1-18-8-13-24-25(19(18)2)28-27(36-24)30(17-22-7-5-15-35-22)26(31)20-6-4-14-29(16-20)37(32,33)23-11-9-21(34-3)10-12-23/h8-13,20,22H,4-7,14-17H2,1-3H3
• InChIKey: ZLEBGYBQDBNAQK-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 89.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.71
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide?

The IUPAC name of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide (CID 16863594) is N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide.

What is the SMILES notation for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide?

The canonical SMILES for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide is COc1ccc(S(=O)(=O)N2CCCC(C(=O)N(CC3CCCO3)c3nc4c(C)c(C)ccc4s3)C2)cc1.

What is the InChIKey of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide?

The InChIKey is ZLEBGYBQDBNAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O5S2/c1-18-8-13-24-25(19(18)2)28-27(36-24)30(17-22-7-5-15-35-22)26(31)20-6-4-14-29(16-20)37(32,33)23-11-9-21(34-3)10-12-23/h8-13,20,22H,4-7,14-17H2,1-3H3.

What are the key properties of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide?

N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide has a molecular weight of 543.71 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide is sourced from PubChem (CID 16863594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).