N-[2-[[4-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3,4-dichloro-N-(2-methylpropyl)benzamide

C25H26Cl2N4O3S — CID 4318791

About N-[2-[[4-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3,4-dichloro-N-(2-methylpropyl)benzamide

N-[2-[[4-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3,4-dichloro-N-(2-methylpropyl)benzamide (PubChem CID 4318791) has the molecular formula C25H26Cl2N4O3S and a molecular weight of 533.48 g/mol. Its IUPAC name is N-[2-[[4-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3,4-dichloro-N-(2-methylpropyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[[4-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3,4-dichloro-N-(2-methylpropyl)benzamide
• PubChem CID: 4318791
• Molecular Formula: C25H26Cl2N4O3S
• Molecular Weight: 533.48 g/mol
• Exact Mass: 532.11
• IUPAC Name: N-[2-[[4-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3,4-dichloro-N-(2-methylpropyl)benzamide
• SMILES: CC(C)CN(CC(=O)Nc1nc(CC(=O)NCc2ccccc2)cs1)C(=O)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C25H26Cl2N4O3S/c1-16(2)13-31(24(34)18-8-9-20(26)21(27)10-18)14-23(33)30-25-29-19(15-35-25)11-22(32)28-12-17-6-4-3-5-7-17/h3-10,15-16H,11-14H2,1-2H3,(H,28,32)(H,29,30,33)
• InChIKey: SGZJOGWSUAAAOC-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 91.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.48
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3,4-dichloro-N-(2-methylpropyl)benzamide?

The IUPAC name of N-[2-[[4-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3,4-dichloro-N-(2-methylpropyl)benzamide (CID 4318791) is N-[2-[[4-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3,4-dichloro-N-(2-methylpropyl)benzamide.

What is the SMILES notation for N-[2-[[4-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3,4-dichloro-N-(2-methylpropyl)benzamide?

The canonical SMILES for N-[2-[[4-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3,4-dichloro-N-(2-methylpropyl)benzamide is CC(C)CN(CC(=O)Nc1nc(CC(=O)NCc2ccccc2)cs1)C(=O)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of N-[2-[[4-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3,4-dichloro-N-(2-methylpropyl)benzamide?

The InChIKey is SGZJOGWSUAAAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N4O3S/c1-16(2)13-31(24(34)18-8-9-20(26)21(27)10-18)14-23(33)30-25-29-19(15-35-25)11-22(32)28-12-17-6-4-3-5-7-17/h3-10,15-16H,11-14H2,1-2H3,(H,28,32)(H,29,30,33).

What are the key properties of N-[2-[[4-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3,4-dichloro-N-(2-methylpropyl)benzamide?

N-[2-[[4-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3,4-dichloro-N-(2-methylpropyl)benzamide has a molecular weight of 533.48 g/mol, XLogP of 5.05, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3,4-dichloro-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 4318791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).