N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide

C25H27N3O4S2 — CID 55639331

About N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide

N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide (PubChem CID 55639331) has the molecular formula C25H27N3O4S2 and a molecular weight of 497.64 g/mol. Its IUPAC name is N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide.

Molecular Properties

• Compound Name: N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide
• PubChem CID: 55639331
• Molecular Formula: C25H27N3O4S2
• Molecular Weight: 497.64 g/mol
• Exact Mass: 497.14
• IUPAC Name: N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide
• SMILES: COc1cc(NC(=O)c2ccc(CSc3nc(C)cs3)cc2)c(C(=O)N2CCCC2)cc1OC
• InChI: InChI=1S/C25H27N3O4S2/c1-16-14-33-25(26-16)34-15-17-6-8-18(9-7-17)23(29)27-20-13-22(32-3)21(31-2)12-19(20)24(30)28-10-4-5-11-28/h6-9,12-14H,4-5,10-11,15H2,1-3H3,(H,27,29)
• InChIKey: MUMHKBXGQUWPHZ-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.64
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide?

The IUPAC name of N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide (CID 55639331) is N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide.

What is the SMILES notation for N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide?

The canonical SMILES for N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide is COc1cc(NC(=O)c2ccc(CSc3nc(C)cs3)cc2)c(C(=O)N2CCCC2)cc1OC.

What is the InChIKey of N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide?

The InChIKey is MUMHKBXGQUWPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4S2/c1-16-14-33-25(26-16)34-15-17-6-8-18(9-7-17)23(29)27-20-13-22(32-3)21(31-2)12-19(20)24(30)28-10-4-5-11-28/h6-9,12-14H,4-5,10-11,15H2,1-3H3,(H,27,29).

What are the key properties of N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide?

N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide has a molecular weight of 497.64 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide is sourced from PubChem (CID 55639331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).