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

C26H30ClN5O3S — CID 1200426

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

3-(3-chlorophenyl)-1-[[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1-propan-2-ylurea (PubChem CID 1200426) has the molecular formula C26H30ClN5O3S and a molecular weight of 528.08 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-[[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1-propan-2-ylurea.

Molecular Properties

• Compound Name: 3-(3-chlorophenyl)-1-[[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1-propan-2-ylurea
• PubChem CID: 1200426
• Molecular Formula: C26H30ClN5O3S
• Molecular Weight: 528.08 g/mol
• Exact Mass: 527.18
• IUPAC Name: 3-(3-chlorophenyl)-1-[[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1-propan-2-ylurea
• SMILES: COc1ccc(N2CCN(C(=O)c3csc(CN(C(=O)Nc4cccc(Cl)c4)C(C)C)n3)CC2)cc1
• InChI: InChI=1S/C26H30ClN5O3S/c1-18(2)32(26(34)28-20-6-4-5-19(27)15-20)16-24-29-23(17-36-24)25(33)31-13-11-30(12-14-31)21-7-9-22(35-3)10-8-21/h4-10,15,17-18H,11-14,16H2,1-3H3,(H,28,34)
• InChIKey: XQJCFUCOVKMIKI-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 78.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.08
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-(3-chlorophenyl)-1-[[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1-propan-2-ylurea (CID 1200426) is 3-(3-chlorophenyl)-1-[[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1-propan-2-ylurea.

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

The canonical SMILES for 3-(3-chlorophenyl)-1-[[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1-propan-2-ylurea is COc1ccc(N2CCN(C(=O)c3csc(CN(C(=O)Nc4cccc(Cl)c4)C(C)C)n3)CC2)cc1.

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

The InChIKey is XQJCFUCOVKMIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O3S/c1-18(2)32(26(34)28-20-6-4-5-19(27)15-20)16-24-29-23(17-36-24)25(33)31-13-11-30(12-14-31)21-7-9-22(35-3)10-8-21/h4-10,15,17-18H,11-14,16H2,1-3H3,(H,28,34).

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

3-(3-chlorophenyl)-1-[[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1-propan-2-ylurea has a molecular weight of 528.08 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chlorophenyl)-1-[[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1-propan-2-ylurea is sourced from PubChem (CID 1200426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).