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

C25H29F3N4O4S2 — CID 137408629

IUPACpropan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2,2,2-trifluoroethylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate
SMILESCC(C)OC(=O)Nc1ccc(-c2ncc(-c3ccc(NCC(F)(F)F)cc3S(=O)(=O)NC(C)(C)C)s2)cc1
InChIInChI=1S/C25H29F3N4O4S2/c1-15(2)36-23(33)31-17-8-6-16(7-9-17)22-29-13-20(37-22)19-11-10-18(30-14-25(26,27)28)12-21(19)38(34,35)32-24(3,4)5/h6-13,15,30,32H,14H2,1-5H3,(H,31,33)
InChIKeyYZCINZOOZBWQFB-UHFFFAOYSA-N
MW570.66 g/mol
LogP6.49
Rot. Bonds8

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

propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2,2,2-trifluoroethylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate (PubChem CID 137408629) has the molecular formula C25H29F3N4O4S2 and a molecular weight of 570.66 g/mol. Its IUPAC name is propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2,2,2-trifluoroethylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2,2,2-trifluoroethylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate
PubChem CID137408629
Molecular FormulaC25H29F3N4O4S2
Molecular Weight570.66 g/mol
Exact Mass570.16
IUPAC Namepropan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2,2,2-trifluoroethylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate
SMILESCC(C)OC(=O)Nc1ccc(-c2ncc(-c3ccc(NCC(F)(F)F)cc3S(=O)(=O)NC(C)(C)C)s2)cc1
InChIInChI=1S/C25H29F3N4O4S2/c1-15(2)36-23(33)31-17-8-6-16(7-9-17)22-29-13-20(37-22)19-11-10-18(30-14-25(26,27)28)12-21(19)38(34,35)32-24(3,4)5/h6-13,15,30,32H,14H2,1-5H3,(H,31,33)
InChIKeyYZCINZOOZBWQFB-UHFFFAOYSA-N
XLogP6.49
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.66
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

Emzadirib
CID 137542570
US11291655, No J9
CID 137408580
US11291655, No J3
CID 137408662
US11291655, No J6
CID 137411811
US11291655, No A2
CID 137411678
US11291655, No B8
CID 137411679
US11291655, No B4
CID 137411709
US11291655, No B11
CID 137411743
US11291655, No B6
CID 137411745
US11291655, No B9
CID 137411749
US11291655, No B2
CID 137411771
US11291655, No B5
CID 137411772

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2,2,2-trifluoroethylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate?
The IUPAC name of propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2,2,2-trifluoroethylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate (CID 137408629) is propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2,2,2-trifluoroethylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate.
What is the SMILES notation for propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2,2,2-trifluoroethylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate?
The canonical SMILES for propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2,2,2-trifluoroethylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate is CC(C)OC(=O)Nc1ccc(-c2ncc(-c3ccc(NCC(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-(2,2,2-trifluoroethylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate?
The InChIKey is YZCINZOOZBWQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O4S2/c1-15(2)36-23(33)31-17-8-6-16(7-9-17)22-29-13-20(37-22)19-11-10-18(30-14-25(26,27)28)12-21(19)38(34,35)32-24(3,4)5/h6-13,15,30,32H,14H2,1-5H3,(H,31,33).
What are the key properties of propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2,2,2-trifluoroethylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate?
propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2,2,2-trifluoroethylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate has a molecular weight of 570.66 g/mol, XLogP of 6.49, 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-(2,2,2-trifluoroethylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate is sourced from PubChem (CID 137408629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).