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

C32H36N4O5S2 — CID 137411745

IUPACpropan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(3-phenylpropanoylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate
SMILESCC(C)OC(=O)Nc1ccc(-c2ncc(-c3ccc(NC(=O)CCc4ccccc4)cc3S(=O)(=O)NC(C)(C)C)s2)cc1
InChIInChI=1S/C32H36N4O5S2/c1-21(2)41-31(38)35-24-14-12-23(13-15-24)30-33-20-27(42-30)26-17-16-25(19-28(26)43(39,40)36-32(3,4)5)34-29(37)18-11-22-9-7-6-8-10-22/h6-10,12-17,19-21,36H,11,18H2,1-5H3,(H,34,37)(H,35,38)
InChIKeyMCOUTCXAELAHOP-UHFFFAOYSA-N
MW620.80 g/mol
LogP7.08
Rot. Bonds10

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

propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(3-phenylpropanoylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate (PubChem CID 137411745) has the molecular formula C32H36N4O5S2 and a molecular weight of 620.80 g/mol. Its IUPAC name is propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(3-phenylpropanoylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(3-phenylpropanoylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate
PubChem CID137411745
Molecular FormulaC32H36N4O5S2
Molecular Weight620.80 g/mol
Exact Mass620.21
IUPAC Namepropan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(3-phenylpropanoylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate
SMILESCC(C)OC(=O)Nc1ccc(-c2ncc(-c3ccc(NC(=O)CCc4ccccc4)cc3S(=O)(=O)NC(C)(C)C)s2)cc1
InChIInChI=1S/C32H36N4O5S2/c1-21(2)41-31(38)35-24-14-12-23(13-15-24)30-33-20-27(42-30)26-17-16-25(19-28(26)43(39,40)36-32(3,4)5)34-29(37)18-11-22-9-7-6-8-10-22/h6-10,12-17,19-21,36H,11,18H2,1-5H3,(H,34,37)(H,35,38)
InChIKeyMCOUTCXAELAHOP-UHFFFAOYSA-N
XLogP7.08
TPSA126.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.80
LogP ≤ 57.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(3-phenylpropanoylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate?
The IUPAC name of propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(3-phenylpropanoylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate (CID 137411745) is propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(3-phenylpropanoylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate.
What is the SMILES notation for propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(3-phenylpropanoylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate?
The canonical SMILES for propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(3-phenylpropanoylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate is CC(C)OC(=O)Nc1ccc(-c2ncc(-c3ccc(NC(=O)CCc4ccccc4)cc3S(=O)(=O)NC(C)(C)C)s2)cc1.
What is the InChIKey of propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(3-phenylpropanoylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate?
The InChIKey is MCOUTCXAELAHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O5S2/c1-21(2)41-31(38)35-24-14-12-23(13-15-24)30-33-20-27(42-30)26-17-16-25(19-28(26)43(39,40)36-32(3,4)5)34-29(37)18-11-22-9-7-6-8-10-22/h6-10,12-17,19-21,36H,11,18H2,1-5H3,(H,34,37)(H,35,38).
What are the key properties of propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(3-phenylpropanoylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate?
propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(3-phenylpropanoylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate has a molecular weight of 620.80 g/mol, XLogP of 7.08, 10 rotatable bonds, 3 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-(3-phenylpropanoylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate is sourced from PubChem (CID 137411745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).