tert-butyl N-[2-[5-[4-[(3,5-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]ethyl]carbamate

C23H24F2N4O3S — CID 66609896

IUPACtert-butyl N-[2-[5-[4-[(3,5-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1ncc(-c2ccc(NC(=O)Nc3cc(F)cc(F)c3)cc2)s1
InChIInChI=1S/C23H24F2N4O3S/c1-23(2,3)32-22(31)26-9-8-20-27-13-19(33-20)14-4-6-17(7-5-14)28-21(30)29-18-11-15(24)10-16(25)12-18/h4-7,10-13H,8-9H2,1-3H3,(H,26,31)(H2,28,29,30)
InChIKeySJYKVLJWXJXYLW-UHFFFAOYSA-N
MW474.53 g/mol
LogP5.80
Rot. Bonds6

About tert-butyl N-[2-[5-[4-[(3,5-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]ethyl]carbamate

tert-butyl N-[2-[5-[4-[(3,5-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]ethyl]carbamate (PubChem CID 66609896) has the molecular formula C23H24F2N4O3S and a molecular weight of 474.53 g/mol. Its IUPAC name is tert-butyl N-[2-[5-[4-[(3,5-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[5-[4-[(3,5-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]ethyl]carbamate
PubChem CID66609896
Molecular FormulaC23H24F2N4O3S
Molecular Weight474.53 g/mol
Exact Mass474.15
IUPAC Nametert-butyl N-[2-[5-[4-[(3,5-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1ncc(-c2ccc(NC(=O)Nc3cc(F)cc(F)c3)cc2)s1
InChIInChI=1S/C23H24F2N4O3S/c1-23(2,3)32-22(31)26-9-8-20-27-13-19(33-20)14-4-6-17(7-5-14)28-21(30)29-18-11-15(24)10-16(25)12-18/h4-7,10-13H,8-9H2,1-3H3,(H,26,31)(H2,28,29,30)
InChIKeySJYKVLJWXJXYLW-UHFFFAOYSA-N
XLogP5.80
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.53
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[5-[4-[(3,5-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[5-[4-[(3,5-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]ethyl]carbamate (CID 66609896) is tert-butyl N-[2-[5-[4-[(3,5-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[5-[4-[(3,5-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[5-[4-[(3,5-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1ncc(-c2ccc(NC(=O)Nc3cc(F)cc(F)c3)cc2)s1.
What is the InChIKey of tert-butyl N-[2-[5-[4-[(3,5-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]ethyl]carbamate?
The InChIKey is SJYKVLJWXJXYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N4O3S/c1-23(2,3)32-22(31)26-9-8-20-27-13-19(33-20)14-4-6-17(7-5-14)28-21(30)29-18-11-15(24)10-16(25)12-18/h4-7,10-13H,8-9H2,1-3H3,(H,26,31)(H2,28,29,30).
What are the key properties of tert-butyl N-[2-[5-[4-[(3,5-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]ethyl]carbamate?
tert-butyl N-[2-[5-[4-[(3,5-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]ethyl]carbamate has a molecular weight of 474.53 g/mol, XLogP of 5.80, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[5-[4-[(3,5-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]ethyl]carbamate is sourced from PubChem (CID 66609896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).