propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-phenylethoxycarbonylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate

C32H36N4O6S2 — CID 137411679

IUPACpropan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-phenylethoxycarbonylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate
SMILESCC(C)OC(=O)Nc1ccc(-c2ncc(-c3ccc(NC(=O)OCCc4ccccc4)cc3S(=O)(=O)NC(C)(C)C)s2)cc1
InChIInChI=1S/C32H36N4O6S2/c1-21(2)42-31(38)34-24-13-11-23(12-14-24)29-33-20-27(43-29)26-16-15-25(19-28(26)44(39,40)36-32(3,4)5)35-30(37)41-18-17-22-9-7-6-8-10-22/h6-16,19-21,36H,17-18H2,1-5H3,(H,34,38)(H,35,37)
InChIKeyXGQHQXJQNCADBL-UHFFFAOYSA-N
MW636.80 g/mol
LogP7.30
Rot. Bonds10

About propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-phenylethoxycarbonylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate

propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-phenylethoxycarbonylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate (PubChem CID 137411679) has the molecular formula C32H36N4O6S2 and a molecular weight of 636.80 g/mol. Its IUPAC name is propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-phenylethoxycarbonylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-phenylethoxycarbonylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate
PubChem CID137411679
Molecular FormulaC32H36N4O6S2
Molecular Weight636.80 g/mol
Exact Mass636.21
IUPAC Namepropan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-phenylethoxycarbonylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate
SMILESCC(C)OC(=O)Nc1ccc(-c2ncc(-c3ccc(NC(=O)OCCc4ccccc4)cc3S(=O)(=O)NC(C)(C)C)s2)cc1
InChIInChI=1S/C32H36N4O6S2/c1-21(2)42-31(38)34-24-13-11-23(12-14-24)29-33-20-27(43-29)26-16-15-25(19-28(26)44(39,40)36-32(3,4)5)35-30(37)41-18-17-22-9-7-6-8-10-22/h6-16,19-21,36H,17-18H2,1-5H3,(H,34,38)(H,35,37)
InChIKeyXGQHQXJQNCADBL-UHFFFAOYSA-N
XLogP7.30
TPSA135.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.80
LogP ≤ 57.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-phenylethoxycarbonylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate?
The IUPAC name of propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-phenylethoxycarbonylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate (CID 137411679) is propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-phenylethoxycarbonylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate.
What is the SMILES notation for propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-phenylethoxycarbonylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate?
The canonical SMILES for propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-phenylethoxycarbonylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate is CC(C)OC(=O)Nc1ccc(-c2ncc(-c3ccc(NC(=O)OCCc4ccccc4)cc3S(=O)(=O)NC(C)(C)C)s2)cc1.
What is the InChIKey of propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-phenylethoxycarbonylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate?
The InChIKey is XGQHQXJQNCADBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O6S2/c1-21(2)42-31(38)34-24-13-11-23(12-14-24)29-33-20-27(43-29)26-16-15-25(19-28(26)44(39,40)36-32(3,4)5)35-30(37)41-18-17-22-9-7-6-8-10-22/h6-16,19-21,36H,17-18H2,1-5H3,(H,34,38)(H,35,37).
What are the key properties of propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-phenylethoxycarbonylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate?
propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-phenylethoxycarbonylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate has a molecular weight of 636.80 g/mol, XLogP of 7.30, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-phenylethoxycarbonylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate is sourced from PubChem (CID 137411679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).