N-benzyl-2-(2-methoxyanilino)-N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]-1,3-thiazole-4-carboxamide

C27H27N5O3S — CID 46137372

About N-benzyl-2-(2-methoxyanilino)-N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]-1,3-thiazole-4-carboxamide

N-benzyl-2-(2-methoxyanilino)-N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]-1,3-thiazole-4-carboxamide (PubChem CID 46137372) has the molecular formula C27H27N5O3S and a molecular weight of 501.61 g/mol. Its IUPAC name is N-benzyl-2-(2-methoxyanilino)-N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-2-(2-methoxyanilino)-N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 46137372
• Molecular Formula: C27H27N5O3S
• Molecular Weight: 501.61 g/mol
• Exact Mass: 501.18
• IUPAC Name: N-benzyl-2-(2-methoxyanilino)-N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]-1,3-thiazole-4-carboxamide
• SMILES: COc1ccccc1Nc1nc(C(=O)N(CCC(=O)NCc2ccccn2)Cc2ccccc2)cs1
• InChI: InChI=1S/C27H27N5O3S/c1-35-24-13-6-5-12-22(24)30-27-31-23(19-36-27)26(34)32(18-20-9-3-2-4-10-20)16-14-25(33)29-17-21-11-7-8-15-28-21/h2-13,15,19H,14,16-18H2,1H3,(H,29,33)(H,30,31)
• InChIKey: LFADBLJMDDCVTB-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 96.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.61
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(2-methoxyanilino)-N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-benzyl-2-(2-methoxyanilino)-N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]-1,3-thiazole-4-carboxamide (CID 46137372) is N-benzyl-2-(2-methoxyanilino)-N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-benzyl-2-(2-methoxyanilino)-N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-benzyl-2-(2-methoxyanilino)-N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]-1,3-thiazole-4-carboxamide is COc1ccccc1Nc1nc(C(=O)N(CCC(=O)NCc2ccccn2)Cc2ccccc2)cs1.

What is the InChIKey of N-benzyl-2-(2-methoxyanilino)-N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]-1,3-thiazole-4-carboxamide?

The InChIKey is LFADBLJMDDCVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3S/c1-35-24-13-6-5-12-22(24)30-27-31-23(19-36-27)26(34)32(18-20-9-3-2-4-10-20)16-14-25(33)29-17-21-11-7-8-15-28-21/h2-13,15,19H,14,16-18H2,1H3,(H,29,33)(H,30,31).

What are the key properties of N-benzyl-2-(2-methoxyanilino)-N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]-1,3-thiazole-4-carboxamide?

N-benzyl-2-(2-methoxyanilino)-N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]-1,3-thiazole-4-carboxamide has a molecular weight of 501.61 g/mol, XLogP of 4.64, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-(2-methoxyanilino)-N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 46137372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).