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

C23H23F3N4O3S — CID 66609603

IUPACtert-butyl N-[2-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1ncc(-c2ccc(NC(=O)Nc3cc(F)c(F)cc3F)cc2)s1
InChIInChI=1S/C23H23F3N4O3S/c1-23(2,3)33-22(32)27-9-8-20-28-12-19(34-20)13-4-6-14(7-5-13)29-21(31)30-18-11-16(25)15(24)10-17(18)26/h4-7,10-12H,8-9H2,1-3H3,(H,27,32)(H2,29,30,31)
InChIKeyKZHJBMVWPUJTAP-UHFFFAOYSA-N
MW492.52 g/mol
LogP5.94
Rot. Bonds6

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

tert-butyl N-[2-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]ethyl]carbamate (PubChem CID 66609603) has the molecular formula C23H23F3N4O3S and a molecular weight of 492.52 g/mol. Its IUPAC name is tert-butyl N-[2-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]ethyl]carbamate
PubChem CID66609603
Molecular FormulaC23H23F3N4O3S
Molecular Weight492.52 g/mol
Exact Mass492.14
IUPAC Nametert-butyl N-[2-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1ncc(-c2ccc(NC(=O)Nc3cc(F)c(F)cc3F)cc2)s1
InChIInChI=1S/C23H23F3N4O3S/c1-23(2,3)33-22(32)27-9-8-20-28-12-19(34-20)13-4-6-14(7-5-13)29-21(31)30-18-11-16(25)15(24)10-17(18)26/h4-7,10-12H,8-9H2,1-3H3,(H,27,32)(H2,29,30,31)
InChIKeyKZHJBMVWPUJTAP-UHFFFAOYSA-N
XLogP5.94
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.52
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]ethyl]carbamate (CID 66609603) is tert-butyl N-[2-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1ncc(-c2ccc(NC(=O)Nc3cc(F)c(F)cc3F)cc2)s1.
What is the InChIKey of tert-butyl N-[2-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]ethyl]carbamate?
The InChIKey is KZHJBMVWPUJTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O3S/c1-23(2,3)33-22(32)27-9-8-20-28-12-19(34-20)13-4-6-14(7-5-13)29-21(31)30-18-11-16(25)15(24)10-17(18)26/h4-7,10-12H,8-9H2,1-3H3,(H,27,32)(H2,29,30,31).
What are the key properties of tert-butyl N-[2-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]ethyl]carbamate?
tert-butyl N-[2-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]ethyl]carbamate has a molecular weight of 492.52 g/mol, XLogP of 5.94, 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-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]ethyl]carbamate is sourced from PubChem (CID 66609603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).