3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide

C21H28N4O2S — CID 84564566

About 3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide

3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide (PubChem CID 84564566) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is 3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide.

Molecular Properties

• Compound Name: 3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide
• PubChem CID: 84564566
• Molecular Formula: C21H28N4O2S
• Molecular Weight: 400.55 g/mol
• Exact Mass: 400.19
• IUPAC Name: 3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide
• SMILES: Cc1ccc(C)c(NC(=O)CN(CCC(=O)Nc2nc(C)c(C)s2)C2CC2)c1
• InChI: InChI=1S/C21H28N4O2S/c1-13-5-6-14(2)18(11-13)23-20(27)12-25(17-7-8-17)10-9-19(26)24-21-22-15(3)16(4)28-21/h5-6,11,17H,7-10,12H2,1-4H3,(H,23,27)(H,22,24,26)
• InChIKey: HFRNPAISBHJCOK-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.55
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide?

The IUPAC name of 3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide (CID 84564566) is 3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide.

What is the SMILES notation for 3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide?

The canonical SMILES for 3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide is Cc1ccc(C)c(NC(=O)CN(CCC(=O)Nc2nc(C)c(C)s2)C2CC2)c1.

What is the InChIKey of 3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide?

The InChIKey is HFRNPAISBHJCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-13-5-6-14(2)18(11-13)23-20(27)12-25(17-7-8-17)10-9-19(26)24-21-22-15(3)16(4)28-21/h5-6,11,17H,7-10,12H2,1-4H3,(H,23,27)(H,22,24,26).

What are the key properties of 3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide?

3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide has a molecular weight of 400.55 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 84564566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).