1-[[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1-propan-2-yl-3-(4-propan-2-ylphenyl)urea

C28H34ClN5O2S — CID 1199690

About 1-[[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1-propan-2-yl-3-(4-propan-2-ylphenyl)urea

1-[[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1-propan-2-yl-3-(4-propan-2-ylphenyl)urea (PubChem CID 1199690) has the molecular formula C28H34ClN5O2S and a molecular weight of 540.13 g/mol. Its IUPAC name is 1-[[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1-propan-2-yl-3-(4-propan-2-ylphenyl)urea.

Molecular Properties

• Compound Name: 1-[[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1-propan-2-yl-3-(4-propan-2-ylphenyl)urea
• PubChem CID: 1199690
• Molecular Formula: C28H34ClN5O2S
• Molecular Weight: 540.13 g/mol
• Exact Mass: 539.21
• IUPAC Name: 1-[[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1-propan-2-yl-3-(4-propan-2-ylphenyl)urea
• SMILES: CC(C)c1ccc(NC(=O)N(Cc2nc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)cs2)C(C)C)cc1
• InChI: InChI=1S/C28H34ClN5O2S/c1-19(2)21-8-10-23(11-9-21)30-28(36)34(20(3)4)17-26-31-25(18-37-26)27(35)33-14-12-32(13-15-33)24-7-5-6-22(29)16-24/h5-11,16,18-20H,12-15,17H2,1-4H3,(H,30,36)
• InChIKey: QFVHXHREMFHEFF-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 68.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.13
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1-propan-2-yl-3-(4-propan-2-ylphenyl)urea?

The IUPAC name of 1-[[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1-propan-2-yl-3-(4-propan-2-ylphenyl)urea (CID 1199690) is 1-[[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1-propan-2-yl-3-(4-propan-2-ylphenyl)urea.

What is the SMILES notation for 1-[[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1-propan-2-yl-3-(4-propan-2-ylphenyl)urea?

The canonical SMILES for 1-[[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1-propan-2-yl-3-(4-propan-2-ylphenyl)urea is CC(C)c1ccc(NC(=O)N(Cc2nc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)cs2)C(C)C)cc1.

What is the InChIKey of 1-[[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1-propan-2-yl-3-(4-propan-2-ylphenyl)urea?

The InChIKey is QFVHXHREMFHEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN5O2S/c1-19(2)21-8-10-23(11-9-21)30-28(36)34(20(3)4)17-26-31-25(18-37-26)27(35)33-14-12-32(13-15-33)24-7-5-6-22(29)16-24/h5-11,16,18-20H,12-15,17H2,1-4H3,(H,30,36).

What are the key properties of 1-[[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1-propan-2-yl-3-(4-propan-2-ylphenyl)urea?

1-[[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1-propan-2-yl-3-(4-propan-2-ylphenyl)urea has a molecular weight of 540.13 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1-propan-2-yl-3-(4-propan-2-ylphenyl)urea is sourced from PubChem (CID 1199690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).