2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide

C18H22Cl2N4O2S — CID 1196095

About 2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide

2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide (PubChem CID 1196095) has the molecular formula C18H22Cl2N4O2S and a molecular weight of 429.37 g/mol. Its IUPAC name is 2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
• PubChem CID: 1196095
• Molecular Formula: C18H22Cl2N4O2S
• Molecular Weight: 429.37 g/mol
• Exact Mass: 428.08
• IUPAC Name: 2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
• SMILES: CC(C)NC(=O)c1csc(CN(C(=O)Nc2ccc(Cl)c(Cl)c2)C(C)C)n1
• InChI: InChI=1S/C18H22Cl2N4O2S/c1-10(2)21-17(25)15-9-27-16(23-15)8-24(11(3)4)18(26)22-12-5-6-13(19)14(20)7-12/h5-7,9-11H,8H2,1-4H3,(H,21,25)(H,22,26)
• InChIKey: YJYPGOXOCCIUAY-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.37
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide (CID 1196095) is 2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide is CC(C)NC(=O)c1csc(CN(C(=O)Nc2ccc(Cl)c(Cl)c2)C(C)C)n1.

What is the InChIKey of 2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide?

The InChIKey is YJYPGOXOCCIUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2N4O2S/c1-10(2)21-17(25)15-9-27-16(23-15)8-24(11(3)4)18(26)22-12-5-6-13(19)14(20)7-12/h5-7,9-11H,8H2,1-4H3,(H,21,25)(H,22,26).

What are the key properties of 2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide?

2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide has a molecular weight of 429.37 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 1196095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).