propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-phenylpropan-2-ylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate

C35H47N5O5S2 — CID 138741245

About propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-phenylpropan-2-ylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate

propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-phenylpropan-2-ylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate (PubChem CID 138741245) has the molecular formula C35H47N5O5S2 and a molecular weight of 681.93 g/mol. Its IUPAC name is propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-phenylpropan-2-ylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate.

Molecular Properties

• Compound Name: propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-phenylpropan-2-ylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate
• PubChem CID: 138741245
• Molecular Formula: C35H47N5O5S2
• Molecular Weight: 681.93 g/mol
• Exact Mass: 681.30
• IUPAC Name: propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-phenylpropan-2-ylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate
• SMILES: CC(C)OC(=O)NC12CCC(c3ncc(-c4ccc(NC(=O)NC(C)(C)c5ccccc5)cc4S(=O)(=O)NC(C)(C)C)s3)(CC1)CC2
• InChI: InChI=1S/C35H47N5O5S2/c1-23(2)45-31(42)39-35-18-15-34(16-19-35,17-20-35)29-36-22-27(46-29)26-14-13-25(21-28(26)47(43,44)40-32(3,4)5)37-30(41)38-33(6,7)24-11-9-8-10-12-24/h8-14,21-23,40H,15-20H2,1-7H3,(H,39,42)(H2,37,38,41)
• InChIKey: AQDIQLCNVZWAHP-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 138.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.93
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-phenylpropan-2-ylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate?

The IUPAC name of propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-phenylpropan-2-ylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate (CID 138741245) is propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-phenylpropan-2-ylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate.

What is the SMILES notation for propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-phenylpropan-2-ylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate?

The canonical SMILES for propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-phenylpropan-2-ylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate is CC(C)OC(=O)NC12CCC(c3ncc(-c4ccc(NC(=O)NC(C)(C)c5ccccc5)cc4S(=O)(=O)NC(C)(C)C)s3)(CC1)CC2.

What is the InChIKey of propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-phenylpropan-2-ylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate?

The InChIKey is AQDIQLCNVZWAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N5O5S2/c1-23(2)45-31(42)39-35-18-15-34(16-19-35,17-20-35)29-36-22-27(46-29)26-14-13-25(21-28(26)47(43,44)40-32(3,4)5)37-30(41)38-33(6,7)24-11-9-8-10-12-24/h8-14,21-23,40H,15-20H2,1-7H3,(H,39,42)(H2,37,38,41).

What are the key properties of propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-phenylpropan-2-ylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate?

propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-phenylpropan-2-ylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate has a molecular weight of 681.93 g/mol, XLogP of 7.42, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-phenylpropan-2-ylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate is sourced from PubChem (CID 138741245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).