N-benzyl-2-(2,5-dichloroanilino)-N-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazole-4-carboxamide

C23H22Cl2N4O3S — CID 46136653

About N-benzyl-2-(2,5-dichloroanilino)-N-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazole-4-carboxamide

N-benzyl-2-(2,5-dichloroanilino)-N-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazole-4-carboxamide (PubChem CID 46136653) has the molecular formula C23H22Cl2N4O3S and a molecular weight of 505.43 g/mol. Its IUPAC name is N-benzyl-2-(2,5-dichloroanilino)-N-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-2-(2,5-dichloroanilino)-N-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazole-4-carboxamide
• PubChem CID: 46136653
• Molecular Formula: C23H22Cl2N4O3S
• Molecular Weight: 505.43 g/mol
• Exact Mass: 504.08
• IUPAC Name: N-benzyl-2-(2,5-dichloroanilino)-N-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazole-4-carboxamide
• SMILES: O=C(CN(Cc1ccccc1)C(=O)c1csc(Nc2cc(Cl)ccc2Cl)n1)N1CCOCC1
• InChI: InChI=1S/C23H22Cl2N4O3S/c24-17-6-7-18(25)19(12-17)26-23-27-20(15-33-23)22(31)29(13-16-4-2-1-3-5-16)14-21(30)28-8-10-32-11-9-28/h1-7,12,15H,8-11,13-14H2,(H,26,27)
• InChIKey: ZCAZMEBAFRZNBR-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.43
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(2,5-dichloroanilino)-N-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazole-4-carboxamide?

The IUPAC name of N-benzyl-2-(2,5-dichloroanilino)-N-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazole-4-carboxamide (CID 46136653) is N-benzyl-2-(2,5-dichloroanilino)-N-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-benzyl-2-(2,5-dichloroanilino)-N-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-benzyl-2-(2,5-dichloroanilino)-N-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazole-4-carboxamide is O=C(CN(Cc1ccccc1)C(=O)c1csc(Nc2cc(Cl)ccc2Cl)n1)N1CCOCC1.

What is the InChIKey of N-benzyl-2-(2,5-dichloroanilino)-N-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazole-4-carboxamide?

The InChIKey is ZCAZMEBAFRZNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N4O3S/c24-17-6-7-18(25)19(12-17)26-23-27-20(15-33-23)22(31)29(13-16-4-2-1-3-5-16)14-21(30)28-8-10-32-11-9-28/h1-7,12,15H,8-11,13-14H2,(H,26,27).

What are the key properties of N-benzyl-2-(2,5-dichloroanilino)-N-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazole-4-carboxamide?

N-benzyl-2-(2,5-dichloroanilino)-N-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 505.43 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-(2,5-dichloroanilino)-N-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 46136653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).