1-[4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-(2,3,4-trifluorophenyl)urea

C22H20F3N3OS — CID 66613411

IUPAC1-[4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-(2,3,4-trifluorophenyl)urea
SMILESO=C(Nc1ccc(-c2cnc(C3CCCCC3)s2)cc1)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C22H20F3N3OS/c23-16-10-11-17(20(25)19(16)24)28-22(29)27-15-8-6-13(7-9-15)18-12-26-21(30-18)14-4-2-1-3-5-14/h6-12,14H,1-5H2,(H2,27,28,29)
InChIKeyCOPWLJWGHSVAID-UHFFFAOYSA-N
MW431.48 g/mol
LogP6.92
Rot. Bonds4

About 1-[4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-(2,3,4-trifluorophenyl)urea

1-[4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-(2,3,4-trifluorophenyl)urea (PubChem CID 66613411) has the molecular formula C22H20F3N3OS and a molecular weight of 431.48 g/mol. Its IUPAC name is 1-[4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-(2,3,4-trifluorophenyl)urea.

Molecular Properties

Compound Name1-[4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-(2,3,4-trifluorophenyl)urea
PubChem CID66613411
Molecular FormulaC22H20F3N3OS
Molecular Weight431.48 g/mol
Exact Mass431.13
IUPAC Name1-[4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-(2,3,4-trifluorophenyl)urea
SMILESO=C(Nc1ccc(-c2cnc(C3CCCCC3)s2)cc1)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C22H20F3N3OS/c23-16-10-11-17(20(25)19(16)24)28-22(29)27-15-8-6-13(7-9-15)18-12-26-21(30-18)14-4-2-1-3-5-14/h6-12,14H,1-5H2,(H2,27,28,29)
InChIKeyCOPWLJWGHSVAID-UHFFFAOYSA-N
XLogP6.92
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.48
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[5-[4-[(3,4-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate
CID 66610522
ethyl 2-[4-[5-[4-[(2,3,4-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[2-[4-[5-[4-[(2,4,6-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetyl]oxyacetate
CID 123832619
4-[5-[4-[(3,5-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
CID 66610104
2-methyl-2-[4-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]propanoic acid
CID 66609480
4-[5-[4-[[2-fluoro-6-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
CID 66609465
1-(4-phenylphenyl)-3-(2,3,4-trifluorophenyl)urea
CID 108867200
2-[4-[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]acetic acid
CID 66610758
1-(4-chlorophenyl)-3-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)urea
CID 808855
2-cyclopentyl-5-phenyl-1,3-thiazole
CID 174113230
5-(cyclohexylamino)-N-(2,3,4-trifluorophenyl)pyridine-2-carboxamide
CID 109183232
methyl 4-[5-[4-[(4-chlorophenyl)carbamothioylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate
CID 56929617
tert-butyl 4-[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 66610995

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-(2,3,4-trifluorophenyl)urea?
The IUPAC name of 1-[4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-(2,3,4-trifluorophenyl)urea (CID 66613411) is 1-[4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-(2,3,4-trifluorophenyl)urea.
What is the SMILES notation for 1-[4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-(2,3,4-trifluorophenyl)urea?
The canonical SMILES for 1-[4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-(2,3,4-trifluorophenyl)urea is O=C(Nc1ccc(-c2cnc(C3CCCCC3)s2)cc1)Nc1ccc(F)c(F)c1F.
What is the InChIKey of 1-[4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-(2,3,4-trifluorophenyl)urea?
The InChIKey is COPWLJWGHSVAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3OS/c23-16-10-11-17(20(25)19(16)24)28-22(29)27-15-8-6-13(7-9-15)18-12-26-21(30-18)14-4-2-1-3-5-14/h6-12,14H,1-5H2,(H2,27,28,29).
What are the key properties of 1-[4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-(2,3,4-trifluorophenyl)urea?
1-[4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-(2,3,4-trifluorophenyl)urea has a molecular weight of 431.48 g/mol, XLogP of 6.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-(2,3,4-trifluorophenyl)urea is sourced from PubChem (CID 66613411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).