3,4-dichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide

C29H28Cl2N4O4S — CID 3950077

About 3,4-dichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide

3,4-dichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide (PubChem CID 3950077) has the molecular formula C29H28Cl2N4O4S and a molecular weight of 599.54 g/mol. Its IUPAC name is 3,4-dichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide
• PubChem CID: 3950077
• Molecular Formula: C29H28Cl2N4O4S
• Molecular Weight: 599.54 g/mol
• Exact Mass: 598.12
• IUPAC Name: 3,4-dichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide
• SMILES: COc1ccc(CCN(CCC(=O)Nc2nnc(-c3cccc(C)c3)s2)C(=O)c2ccc(Cl)c(Cl)c2)cc1OC
• InChI: InChI=1S/C29H28Cl2N4O4S/c1-18-5-4-6-20(15-18)27-33-34-29(40-27)32-26(36)12-14-35(28(37)21-8-9-22(30)23(31)17-21)13-11-19-7-10-24(38-2)25(16-19)39-3/h4-10,15-17H,11-14H2,1-3H3,(H,32,34,36)
• InChIKey: POSFAPIAWUICDW-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.54
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide?

The IUPAC name of 3,4-dichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide (CID 3950077) is 3,4-dichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide.

What is the SMILES notation for 3,4-dichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide?

The canonical SMILES for 3,4-dichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide is COc1ccc(CCN(CCC(=O)Nc2nnc(-c3cccc(C)c3)s2)C(=O)c2ccc(Cl)c(Cl)c2)cc1OC.

What is the InChIKey of 3,4-dichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide?

The InChIKey is POSFAPIAWUICDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Cl2N4O4S/c1-18-5-4-6-20(15-18)27-33-34-29(40-27)32-26(36)12-14-35(28(37)21-8-9-22(30)23(31)17-21)13-11-19-7-10-24(38-2)25(16-19)39-3/h4-10,15-17H,11-14H2,1-3H3,(H,32,34,36).

What are the key properties of 3,4-dichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide?

3,4-dichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide has a molecular weight of 599.54 g/mol, XLogP of 6.55, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide is sourced from PubChem (CID 3950077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).