benzyl 4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-(oxan-4-yl)-1,3-thiazolidine-3-carboxylate

C30H32N4O5S2 — CID 24952167

About benzyl 4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-(oxan-4-yl)-1,3-thiazolidine-3-carboxylate

benzyl 4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-(oxan-4-yl)-1,3-thiazolidine-3-carboxylate (PubChem CID 24952167) has the molecular formula C30H32N4O5S2 and a molecular weight of 592.74 g/mol. Its IUPAC name is benzyl 4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-(oxan-4-yl)-1,3-thiazolidine-3-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-(oxan-4-yl)-1,3-thiazolidine-3-carboxylate
• PubChem CID: 24952167
• Molecular Formula: C30H32N4O5S2
• Molecular Weight: 592.74 g/mol
• Exact Mass: 592.18
• IUPAC Name: benzyl 4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-(oxan-4-yl)-1,3-thiazolidine-3-carboxylate
• SMILES: O=C(NC1CC1)c1ccc(-c2csc(NC(=O)C3CSC(C4CCOCC4)N3C(=O)OCc3ccccc3)n2)cc1
• InChI: InChI=1S/C30H32N4O5S2/c35-26(31-23-10-11-23)21-8-6-20(7-9-21)24-17-41-29(32-24)33-27(36)25-18-40-28(22-12-14-38-15-13-22)34(25)30(37)39-16-19-4-2-1-3-5-19/h1-9,17,22-23,25,28H,10-16,18H2,(H,31,35)(H,32,33,36)
• InChIKey: WOUQWMWCJVCWPK-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 109.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.74
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-(oxan-4-yl)-1,3-thiazolidine-3-carboxylate?

The IUPAC name of benzyl 4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-(oxan-4-yl)-1,3-thiazolidine-3-carboxylate (CID 24952167) is benzyl 4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-(oxan-4-yl)-1,3-thiazolidine-3-carboxylate.

What is the SMILES notation for benzyl 4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-(oxan-4-yl)-1,3-thiazolidine-3-carboxylate?

The canonical SMILES for benzyl 4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-(oxan-4-yl)-1,3-thiazolidine-3-carboxylate is O=C(NC1CC1)c1ccc(-c2csc(NC(=O)C3CSC(C4CCOCC4)N3C(=O)OCc3ccccc3)n2)cc1.

What is the InChIKey of benzyl 4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-(oxan-4-yl)-1,3-thiazolidine-3-carboxylate?

The InChIKey is WOUQWMWCJVCWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O5S2/c35-26(31-23-10-11-23)21-8-6-20(7-9-21)24-17-41-29(32-24)33-27(36)25-18-40-28(22-12-14-38-15-13-22)34(25)30(37)39-16-19-4-2-1-3-5-19/h1-9,17,22-23,25,28H,10-16,18H2,(H,31,35)(H,32,33,36).

What are the key properties of benzyl 4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-(oxan-4-yl)-1,3-thiazolidine-3-carboxylate?

benzyl 4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-(oxan-4-yl)-1,3-thiazolidine-3-carboxylate has a molecular weight of 592.74 g/mol, XLogP of 5.15, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-(oxan-4-yl)-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 24952167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).