[5-phenyl-1-[2-[[2-[(3-propan-2-ylsulfonylbenzoyl)amino]acetyl]amino]-1,3-thiazol-4-yl]cyclohexa-2,4-dien-1-yl]methyl carbamate

C29H30N4O6S2 — CID 175371452

About [5-phenyl-1-[2-[[2-[(3-propan-2-ylsulfonylbenzoyl)amino]acetyl]amino]-1,3-thiazol-4-yl]cyclohexa-2,4-dien-1-yl]methyl carbamate

[5-phenyl-1-[2-[[2-[(3-propan-2-ylsulfonylbenzoyl)amino]acetyl]amino]-1,3-thiazol-4-yl]cyclohexa-2,4-dien-1-yl]methyl carbamate (PubChem CID 175371452) has the molecular formula C29H30N4O6S2 and a molecular weight of 594.72 g/mol. Its IUPAC name is [5-phenyl-1-[2-[[2-[(3-propan-2-ylsulfonylbenzoyl)amino]acetyl]amino]-1,3-thiazol-4-yl]cyclohexa-2,4-dien-1-yl]methyl carbamate.

Molecular Properties

• Compound Name: [5-phenyl-1-[2-[[2-[(3-propan-2-ylsulfonylbenzoyl)amino]acetyl]amino]-1,3-thiazol-4-yl]cyclohexa-2,4-dien-1-yl]methyl carbamate
• PubChem CID: 175371452
• Molecular Formula: C29H30N4O6S2
• Molecular Weight: 594.72 g/mol
• Exact Mass: 594.16
• IUPAC Name: [5-phenyl-1-[2-[[2-[(3-propan-2-ylsulfonylbenzoyl)amino]acetyl]amino]-1,3-thiazol-4-yl]cyclohexa-2,4-dien-1-yl]methyl carbamate
• SMILES: CC(C)S(=O)(=O)c1cccc(C(=O)NCC(=O)Nc2nc(C3(COC(N)=O)C=CC=C(c4ccccc4)C3)cs2)c1
• InChI: InChI=1S/C29H30N4O6S2/c1-19(2)41(37,38)23-12-6-10-21(14-23)26(35)31-16-25(34)33-28-32-24(17-40-28)29(18-39-27(30)36)13-7-11-22(15-29)20-8-4-3-5-9-20/h3-14,17,19H,15-16,18H2,1-2H3,(H2,30,36)(H,31,35)(H,32,33,34)
• InChIKey: CDIMZBGKUCWPQS-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 157.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.72
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [5-phenyl-1-[2-[[2-[(3-propan-2-ylsulfonylbenzoyl)amino]acetyl]amino]-1,3-thiazol-4-yl]cyclohexa-2,4-dien-1-yl]methyl carbamate?

The IUPAC name of [5-phenyl-1-[2-[[2-[(3-propan-2-ylsulfonylbenzoyl)amino]acetyl]amino]-1,3-thiazol-4-yl]cyclohexa-2,4-dien-1-yl]methyl carbamate (CID 175371452) is [5-phenyl-1-[2-[[2-[(3-propan-2-ylsulfonylbenzoyl)amino]acetyl]amino]-1,3-thiazol-4-yl]cyclohexa-2,4-dien-1-yl]methyl carbamate.

What is the SMILES notation for [5-phenyl-1-[2-[[2-[(3-propan-2-ylsulfonylbenzoyl)amino]acetyl]amino]-1,3-thiazol-4-yl]cyclohexa-2,4-dien-1-yl]methyl carbamate?

The canonical SMILES for [5-phenyl-1-[2-[[2-[(3-propan-2-ylsulfonylbenzoyl)amino]acetyl]amino]-1,3-thiazol-4-yl]cyclohexa-2,4-dien-1-yl]methyl carbamate is CC(C)S(=O)(=O)c1cccc(C(=O)NCC(=O)Nc2nc(C3(COC(N)=O)C=CC=C(c4ccccc4)C3)cs2)c1.

What is the InChIKey of [5-phenyl-1-[2-[[2-[(3-propan-2-ylsulfonylbenzoyl)amino]acetyl]amino]-1,3-thiazol-4-yl]cyclohexa-2,4-dien-1-yl]methyl carbamate?

The InChIKey is CDIMZBGKUCWPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O6S2/c1-19(2)41(37,38)23-12-6-10-21(14-23)26(35)31-16-25(34)33-28-32-24(17-40-28)29(18-39-27(30)36)13-7-11-22(15-29)20-8-4-3-5-9-20/h3-14,17,19H,15-16,18H2,1-2H3,(H2,30,36)(H,31,35)(H,32,33,34).

What are the key properties of [5-phenyl-1-[2-[[2-[(3-propan-2-ylsulfonylbenzoyl)amino]acetyl]amino]-1,3-thiazol-4-yl]cyclohexa-2,4-dien-1-yl]methyl carbamate?

[5-phenyl-1-[2-[[2-[(3-propan-2-ylsulfonylbenzoyl)amino]acetyl]amino]-1,3-thiazol-4-yl]cyclohexa-2,4-dien-1-yl]methyl carbamate has a molecular weight of 594.72 g/mol, XLogP of 4.07, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-phenyl-1-[2-[[2-[(3-propan-2-ylsulfonylbenzoyl)amino]acetyl]amino]-1,3-thiazol-4-yl]cyclohexa-2,4-dien-1-yl]methyl carbamate is sourced from PubChem (CID 175371452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).