N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-[2-(3,4-dimethoxyphenyl)ethyl-(2-phenylsulfanylacetyl)amino]propanamide

C29H29ClN4O4S2 — CID 3487905

About N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-[2-(3,4-dimethoxyphenyl)ethyl-(2-phenylsulfanylacetyl)amino]propanamide

N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-[2-(3,4-dimethoxyphenyl)ethyl-(2-phenylsulfanylacetyl)amino]propanamide (PubChem CID 3487905) has the molecular formula C29H29ClN4O4S2 and a molecular weight of 597.16 g/mol. Its IUPAC name is N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-[2-(3,4-dimethoxyphenyl)ethyl-(2-phenylsulfanylacetyl)amino]propanamide.

Molecular Properties

• Compound Name: N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-[2-(3,4-dimethoxyphenyl)ethyl-(2-phenylsulfanylacetyl)amino]propanamide
• PubChem CID: 3487905
• Molecular Formula: C29H29ClN4O4S2
• Molecular Weight: 597.16 g/mol
• Exact Mass: 596.13
• IUPAC Name: N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-[2-(3,4-dimethoxyphenyl)ethyl-(2-phenylsulfanylacetyl)amino]propanamide
• SMILES: COc1ccc(CCN(CCC(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)C(=O)CSc2ccccc2)cc1OC
• InChI: InChI=1S/C29H29ClN4O4S2/c1-37-24-13-8-20(18-25(24)38-2)14-16-34(27(36)19-39-23-6-4-3-5-7-23)17-15-26(35)31-29-33-32-28(40-29)21-9-11-22(30)12-10-21/h3-13,18H,14-17,19H2,1-2H3,(H,31,33,35)
• InChIKey: JMDAMYPBJBKNFW-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.16
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-[2-(3,4-dimethoxyphenyl)ethyl-(2-phenylsulfanylacetyl)amino]propanamide?

The IUPAC name of N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-[2-(3,4-dimethoxyphenyl)ethyl-(2-phenylsulfanylacetyl)amino]propanamide (CID 3487905) is N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-[2-(3,4-dimethoxyphenyl)ethyl-(2-phenylsulfanylacetyl)amino]propanamide.

What is the SMILES notation for N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-[2-(3,4-dimethoxyphenyl)ethyl-(2-phenylsulfanylacetyl)amino]propanamide?

The canonical SMILES for N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-[2-(3,4-dimethoxyphenyl)ethyl-(2-phenylsulfanylacetyl)amino]propanamide is COc1ccc(CCN(CCC(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)C(=O)CSc2ccccc2)cc1OC.

What is the InChIKey of N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-[2-(3,4-dimethoxyphenyl)ethyl-(2-phenylsulfanylacetyl)amino]propanamide?

The InChIKey is JMDAMYPBJBKNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN4O4S2/c1-37-24-13-8-20(18-25(24)38-2)14-16-34(27(36)19-39-23-6-4-3-5-7-23)17-15-26(35)31-29-33-32-28(40-29)21-9-11-22(30)12-10-21/h3-13,18H,14-17,19H2,1-2H3,(H,31,33,35).

What are the key properties of N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-[2-(3,4-dimethoxyphenyl)ethyl-(2-phenylsulfanylacetyl)amino]propanamide?

N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-[2-(3,4-dimethoxyphenyl)ethyl-(2-phenylsulfanylacetyl)amino]propanamide has a molecular weight of 597.16 g/mol, XLogP of 6.07, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-[2-(3,4-dimethoxyphenyl)ethyl-(2-phenylsulfanylacetyl)amino]propanamide is sourced from PubChem (CID 3487905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).