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

C23H23F3N4O3S — CID 66609602

IUPAC[3,3-dimethyl-2-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]butyl] carbamate
SMILESCC(C)(C)C(COC(N)=O)c1ncc(-c2ccc(NC(=O)Nc3cc(F)c(F)cc3F)cc2)s1
InChIInChI=1S/C23H23F3N4O3S/c1-23(2,3)14(11-33-21(27)31)20-28-10-19(34-20)12-4-6-13(7-5-12)29-22(32)30-18-9-16(25)15(24)8-17(18)26/h4-10,14H,11H2,1-3H3,(H2,27,31)(H2,29,30,32)
InChIKeyPBSMBFLAUCPPDH-UHFFFAOYSA-N
MW492.52 g/mol
LogP6.10
Rot. Bonds6

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

[3,3-dimethyl-2-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]butyl] carbamate (PubChem CID 66609602) has the molecular formula C23H23F3N4O3S and a molecular weight of 492.52 g/mol. Its IUPAC name is [3,3-dimethyl-2-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]butyl] carbamate.

Molecular Properties

Compound Name[3,3-dimethyl-2-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]butyl] carbamate
PubChem CID66609602
Molecular FormulaC23H23F3N4O3S
Molecular Weight492.52 g/mol
Exact Mass492.14
IUPAC Name[3,3-dimethyl-2-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]butyl] carbamate
SMILESCC(C)(C)C(COC(N)=O)c1ncc(-c2ccc(NC(=O)Nc3cc(F)c(F)cc3F)cc2)s1
InChIInChI=1S/C23H23F3N4O3S/c1-23(2,3)14(11-33-21(27)31)20-28-10-19(34-20)12-4-6-13(7-5-12)29-22(32)30-18-9-16(25)15(24)8-17(18)26/h4-10,14H,11H2,1-3H3,(H2,27,31)(H2,29,30,32)
InChIKeyPBSMBFLAUCPPDH-UHFFFAOYSA-N
XLogP6.10
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.52
LogP ≤ 56.10
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 [3,3-dimethyl-2-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]butyl] carbamate?
The IUPAC name of [3,3-dimethyl-2-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]butyl] carbamate (CID 66609602) is [3,3-dimethyl-2-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]butyl] carbamate.
What is the SMILES notation for [3,3-dimethyl-2-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]butyl] carbamate?
The canonical SMILES for [3,3-dimethyl-2-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]butyl] carbamate is CC(C)(C)C(COC(N)=O)c1ncc(-c2ccc(NC(=O)Nc3cc(F)c(F)cc3F)cc2)s1.
What is the InChIKey of [3,3-dimethyl-2-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]butyl] carbamate?
The InChIKey is PBSMBFLAUCPPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O3S/c1-23(2,3)14(11-33-21(27)31)20-28-10-19(34-20)12-4-6-13(7-5-12)29-22(32)30-18-9-16(25)15(24)8-17(18)26/h4-10,14H,11H2,1-3H3,(H2,27,31)(H2,29,30,32).
What are the key properties of [3,3-dimethyl-2-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]butyl] carbamate?
[3,3-dimethyl-2-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]butyl] carbamate has a molecular weight of 492.52 g/mol, XLogP of 6.10, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-dimethyl-2-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]butyl] carbamate is sourced from PubChem (CID 66609602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).