[3-(1-ethylcyclohexa-2,4-dien-1-yl)sulfonyl-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamic acid

C28H35N3O6S2 — CID 175354389

About [3-(1-ethylcyclohexa-2,4-dien-1-yl)sulfonyl-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamic acid

[3-(1-ethylcyclohexa-2,4-dien-1-yl)sulfonyl-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamic acid (PubChem CID 175354389) has the molecular formula C28H35N3O6S2 and a molecular weight of 573.74 g/mol. Its IUPAC name is [3-(1-ethylcyclohexa-2,4-dien-1-yl)sulfonyl-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamic acid.

Molecular Properties

• Compound Name: [3-(1-ethylcyclohexa-2,4-dien-1-yl)sulfonyl-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamic acid
• PubChem CID: 175354389
• Molecular Formula: C28H35N3O6S2
• Molecular Weight: 573.74 g/mol
• Exact Mass: 573.20
• IUPAC Name: [3-(1-ethylcyclohexa-2,4-dien-1-yl)sulfonyl-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamic acid
• SMILES: CCC1(S(=O)(=O)c2cc(NC(=O)O)ccc2-c2cnc(C3CCC(NC(=O)OC(C)C)CC3)s2)C=CC=CC1
• InChI: InChI=1S/C28H35N3O6S2/c1-4-28(14-6-5-7-15-28)39(35,36)24-16-21(30-26(32)33)12-13-22(24)23-17-29-25(38-23)19-8-10-20(11-9-19)31-27(34)37-18(2)3/h5-7,12-14,16-20,30H,4,8-11,15H2,1-3H3,(H,31,34)(H,32,33)
• InChIKey: BDZGBCLYNXIBMU-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 134.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.74
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-(1-ethylcyclohexa-2,4-dien-1-yl)sulfonyl-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamic acid?

The IUPAC name of [3-(1-ethylcyclohexa-2,4-dien-1-yl)sulfonyl-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamic acid (CID 175354389) is [3-(1-ethylcyclohexa-2,4-dien-1-yl)sulfonyl-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamic acid.

What is the SMILES notation for [3-(1-ethylcyclohexa-2,4-dien-1-yl)sulfonyl-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamic acid?

The canonical SMILES for [3-(1-ethylcyclohexa-2,4-dien-1-yl)sulfonyl-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamic acid is CCC1(S(=O)(=O)c2cc(NC(=O)O)ccc2-c2cnc(C3CCC(NC(=O)OC(C)C)CC3)s2)C=CC=CC1.

What is the InChIKey of [3-(1-ethylcyclohexa-2,4-dien-1-yl)sulfonyl-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamic acid?

The InChIKey is BDZGBCLYNXIBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O6S2/c1-4-28(14-6-5-7-15-28)39(35,36)24-16-21(30-26(32)33)12-13-22(24)23-17-29-25(38-23)19-8-10-20(11-9-19)31-27(34)37-18(2)3/h5-7,12-14,16-20,30H,4,8-11,15H2,1-3H3,(H,31,34)(H,32,33).

What are the key properties of [3-(1-ethylcyclohexa-2,4-dien-1-yl)sulfonyl-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamic acid?

[3-(1-ethylcyclohexa-2,4-dien-1-yl)sulfonyl-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamic acid has a molecular weight of 573.74 g/mol, XLogP of 6.50, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(1-ethylcyclohexa-2,4-dien-1-yl)sulfonyl-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamic acid is sourced from PubChem (CID 175354389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).