pentyl N-[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]-N-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]carbamate

C28H36ClN7O4S — CID 11650132

About pentyl N-[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]-N-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]carbamate

pentyl N-[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]-N-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]carbamate (PubChem CID 11650132) has the molecular formula C28H36ClN7O4S and a molecular weight of 602.16 g/mol. Its IUPAC name is pentyl N-[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]-N-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]carbamate.

Molecular Properties

• Compound Name: pentyl N-[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]-N-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]carbamate
• PubChem CID: 11650132
• Molecular Formula: C28H36ClN7O4S
• Molecular Weight: 602.16 g/mol
• Exact Mass: 601.22
• IUPAC Name: pentyl N-[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]-N-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]carbamate
• SMILES: CCCCCOC(=O)N(c1cc(N2CCN(CCO)CC2)nc(C)n1)c1ncc(C(=O)Nc2c(C)cccc2Cl)s1
• InChI: InChI=1S/C28H36ClN7O4S/c1-4-5-6-16-40-28(39)36(24-17-23(31-20(3)32-24)35-12-10-34(11-13-35)14-15-37)27-30-18-22(41-27)26(38)33-25-19(2)8-7-9-21(25)29/h7-9,17-18,37H,4-6,10-16H2,1-3H3,(H,33,38)
• InChIKey: URJFPPARKVCJRL-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 124.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.16
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of pentyl N-[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]-N-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]carbamate?

The IUPAC name of pentyl N-[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]-N-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]carbamate (CID 11650132) is pentyl N-[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]-N-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]carbamate.

What is the SMILES notation for pentyl N-[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]-N-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]carbamate?

The canonical SMILES for pentyl N-[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]-N-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]carbamate is CCCCCOC(=O)N(c1cc(N2CCN(CCO)CC2)nc(C)n1)c1ncc(C(=O)Nc2c(C)cccc2Cl)s1.

What is the InChIKey of pentyl N-[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]-N-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]carbamate?

The InChIKey is URJFPPARKVCJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN7O4S/c1-4-5-6-16-40-28(39)36(24-17-23(31-20(3)32-24)35-12-10-34(11-13-35)14-15-37)27-30-18-22(41-27)26(38)33-25-19(2)8-7-9-21(25)29/h7-9,17-18,37H,4-6,10-16H2,1-3H3,(H,33,38).

What are the key properties of pentyl N-[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]-N-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]carbamate?

pentyl N-[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]-N-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]carbamate has a molecular weight of 602.16 g/mol, XLogP of 5.03, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for pentyl N-[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]-N-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]carbamate is sourced from PubChem (CID 11650132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).