[4-[[2-(4-chlorophenyl)-4-methylbenzoyl]amino]phenyl]-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]ethyl]carbamic acid

C31H31ClN4O5S — CID 87999519

About [4-[[2-(4-chlorophenyl)-4-methylbenzoyl]amino]phenyl]-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]ethyl]carbamic acid

[4-[[2-(4-chlorophenyl)-4-methylbenzoyl]amino]phenyl]-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]ethyl]carbamic acid (PubChem CID 87999519) has the molecular formula C31H31ClN4O5S and a molecular weight of 607.13 g/mol. Its IUPAC name is [4-[[2-(4-chlorophenyl)-4-methylbenzoyl]amino]phenyl]-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]ethyl]carbamic acid.

Molecular Properties

• Compound Name: [4-[[2-(4-chlorophenyl)-4-methylbenzoyl]amino]phenyl]-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]ethyl]carbamic acid
• PubChem CID: 87999519
• Molecular Formula: C31H31ClN4O5S
• Molecular Weight: 607.13 g/mol
• Exact Mass: 606.17
• IUPAC Name: [4-[[2-(4-chlorophenyl)-4-methylbenzoyl]amino]phenyl]-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]ethyl]carbamic acid
• SMILES: Cc1ccc(C(=O)Nc2ccc(N(CCc3csc(NC(=O)OC(C)(C)C)n3)C(=O)O)cc2)c(-c2ccc(Cl)cc2)c1
• InChI: InChI=1S/C31H31ClN4O5S/c1-19-5-14-25(26(17-19)20-6-8-21(32)9-7-20)27(37)33-22-10-12-24(13-11-22)36(30(39)40)16-15-23-18-42-28(34-23)35-29(38)41-31(2,3)4/h5-14,17-18H,15-16H2,1-4H3,(H,33,37)(H,39,40)(H,34,35,38)
• InChIKey: VXABQOGAAGOBPU-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 120.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.13
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(4-chlorophenyl)-4-methylbenzoyl]amino]phenyl]-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]ethyl]carbamic acid?

The IUPAC name of [4-[[2-(4-chlorophenyl)-4-methylbenzoyl]amino]phenyl]-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]ethyl]carbamic acid (CID 87999519) is [4-[[2-(4-chlorophenyl)-4-methylbenzoyl]amino]phenyl]-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]ethyl]carbamic acid.

What is the SMILES notation for [4-[[2-(4-chlorophenyl)-4-methylbenzoyl]amino]phenyl]-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]ethyl]carbamic acid?

The canonical SMILES for [4-[[2-(4-chlorophenyl)-4-methylbenzoyl]amino]phenyl]-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]ethyl]carbamic acid is Cc1ccc(C(=O)Nc2ccc(N(CCc3csc(NC(=O)OC(C)(C)C)n3)C(=O)O)cc2)c(-c2ccc(Cl)cc2)c1.

What is the InChIKey of [4-[[2-(4-chlorophenyl)-4-methylbenzoyl]amino]phenyl]-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]ethyl]carbamic acid?

The InChIKey is VXABQOGAAGOBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN4O5S/c1-19-5-14-25(26(17-19)20-6-8-21(32)9-7-20)27(37)33-22-10-12-24(13-11-22)36(30(39)40)16-15-23-18-42-28(34-23)35-29(38)41-31(2,3)4/h5-14,17-18H,15-16H2,1-4H3,(H,33,37)(H,39,40)(H,34,35,38).

What are the key properties of [4-[[2-(4-chlorophenyl)-4-methylbenzoyl]amino]phenyl]-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]ethyl]carbamic acid?

[4-[[2-(4-chlorophenyl)-4-methylbenzoyl]amino]phenyl]-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]ethyl]carbamic acid has a molecular weight of 607.13 g/mol, XLogP of 8.10, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-(4-chlorophenyl)-4-methylbenzoyl]amino]phenyl]-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]ethyl]carbamic acid is sourced from PubChem (CID 87999519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).