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

C26H31F3N4O4S2 — CID 137408662

IUPACpropan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(1,1,1-trifluoropropan-2-ylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate
SMILESCC(C)OC(=O)Nc1ccc(-c2ncc(-c3ccc(NC(C)C(F)(F)F)cc3S(=O)(=O)NC(C)(C)C)s2)cc1
InChIInChI=1S/C26H31F3N4O4S2/c1-15(2)37-24(34)32-18-9-7-17(8-10-18)23-30-14-21(38-23)20-12-11-19(31-16(3)26(27,28)29)13-22(20)39(35,36)33-25(4,5)6/h7-16,31,33H,1-6H3,(H,32,34)
InChIKeyVOUHZDCYWVFLQZ-UHFFFAOYSA-N
MW584.69 g/mol
LogP6.87
Rot. Bonds8

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

propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(1,1,1-trifluoropropan-2-ylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate (PubChem CID 137408662) has the molecular formula C26H31F3N4O4S2 and a molecular weight of 584.69 g/mol. Its IUPAC name is propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(1,1,1-trifluoropropan-2-ylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(1,1,1-trifluoropropan-2-ylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate
PubChem CID137408662
Molecular FormulaC26H31F3N4O4S2
Molecular Weight584.69 g/mol
Exact Mass584.17
IUPAC Namepropan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(1,1,1-trifluoropropan-2-ylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate
SMILESCC(C)OC(=O)Nc1ccc(-c2ncc(-c3ccc(NC(C)C(F)(F)F)cc3S(=O)(=O)NC(C)(C)C)s2)cc1
InChIInChI=1S/C26H31F3N4O4S2/c1-15(2)37-24(34)32-18-9-7-17(8-10-18)23-30-14-21(38-23)20-12-11-19(31-16(3)26(27,28)29)13-22(20)39(35,36)33-25(4,5)6/h7-16,31,33H,1-6H3,(H,32,34)
InChIKeyVOUHZDCYWVFLQZ-UHFFFAOYSA-N
XLogP6.87
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.69
LogP ≤ 56.87
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-(1,1,1-trifluoropropan-2-ylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate?
The IUPAC name of propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(1,1,1-trifluoropropan-2-ylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate (CID 137408662) is propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(1,1,1-trifluoropropan-2-ylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate.
What is the SMILES notation for propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(1,1,1-trifluoropropan-2-ylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate?
The canonical SMILES for propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(1,1,1-trifluoropropan-2-ylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate is CC(C)OC(=O)Nc1ccc(-c2ncc(-c3ccc(NC(C)C(F)(F)F)cc3S(=O)(=O)NC(C)(C)C)s2)cc1.
What is the InChIKey of propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(1,1,1-trifluoropropan-2-ylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate?
The InChIKey is VOUHZDCYWVFLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N4O4S2/c1-15(2)37-24(34)32-18-9-7-17(8-10-18)23-30-14-21(38-23)20-12-11-19(31-16(3)26(27,28)29)13-22(20)39(35,36)33-25(4,5)6/h7-16,31,33H,1-6H3,(H,32,34).
What are the key properties of propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(1,1,1-trifluoropropan-2-ylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate?
propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(1,1,1-trifluoropropan-2-ylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate has a molecular weight of 584.69 g/mol, XLogP of 6.87, 8 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-(1,1,1-trifluoropropan-2-ylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate is sourced from PubChem (CID 137408662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).