methyl 1-[5-[4-[(3-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate

C24H24FN3O3S — CID 142715437

IUPACmethyl 1-[5-[4-[(3-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(c2ncc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)s2)CCCCC1
InChIInChI=1S/C24H24FN3O3S/c1-31-22(29)24(12-3-2-4-13-24)21-26-15-20(32-21)16-8-10-18(11-9-16)27-23(30)28-19-7-5-6-17(25)14-19/h5-11,14-15H,2-4,12-13H2,1H3,(H2,27,28,30)
InChIKeyNSLHUIHTWYBLKO-UHFFFAOYSA-N
MW453.54 g/mol
LogP5.97
Rot. Bonds5

About methyl 1-[5-[4-[(3-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate

methyl 1-[5-[4-[(3-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate (PubChem CID 142715437) has the molecular formula C24H24FN3O3S and a molecular weight of 453.54 g/mol. Its IUPAC name is methyl 1-[5-[4-[(3-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-[4-[(3-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate
PubChem CID142715437
Molecular FormulaC24H24FN3O3S
Molecular Weight453.54 g/mol
Exact Mass453.15
IUPAC Namemethyl 1-[5-[4-[(3-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(c2ncc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)s2)CCCCC1
InChIInChI=1S/C24H24FN3O3S/c1-31-22(29)24(12-3-2-4-13-24)21-26-15-20(32-21)16-8-10-18(11-9-16)27-23(30)28-19-7-5-6-17(25)14-19/h5-11,14-15H,2-4,12-13H2,1H3,(H2,27,28,30)
InChIKeyNSLHUIHTWYBLKO-UHFFFAOYSA-N
XLogP5.97
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 1-[5-[4-[(3-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

1-[5-[2-(1-hydroxycyclopentyl)-1,3-thiazol-5-yl]-2-pyridinyl]-3-phenylurea
CID 68720870
2-[1-[5-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-1,3-thiazol-2-yl]cyclopentyl]oxyacetic acid
CID 25107299
methyl 1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxylate
CID 90286251
methyl 1-(3-fluoroanilino)cyclopentane-1-carboxylate
CID 54890364
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[2-(1-hydroxycyclopentyl)-1,3-thiazol-5-yl]phenyl]urea
CID 25107117
1-(3-fluorophenyl)-3-[[1-(hydroxymethyl)cyclohexyl]methyl]urea
CID 115683138
1-(3-fluorophenyl)-3-[6-(methylamino)-3-pyridinyl]urea
CID 146121634
methyl 4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]butanoate
CID 66609122
methyl 1-(3-fluoroanilino)cyclobutane-1-carboxylate
CID 62389643
1-(3-fluorophenyl)-3-(3-propan-2-yloxyphenyl)urea
CID 11716200
1-(3-fluorophenyl)-3-(4-sulfanylphenyl)urea
CID 43836137
methyl 3,3-dimethyl-4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]butanoate
CID 56928644

Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-[4-[(3-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[5-[4-[(3-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate (CID 142715437) is methyl 1-[5-[4-[(3-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[5-[4-[(3-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[5-[4-[(3-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate is COC(=O)C1(c2ncc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)s2)CCCCC1.
What is the InChIKey of methyl 1-[5-[4-[(3-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate?
The InChIKey is NSLHUIHTWYBLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O3S/c1-31-22(29)24(12-3-2-4-13-24)21-26-15-20(32-21)16-8-10-18(11-9-16)27-23(30)28-19-7-5-6-17(25)14-19/h5-11,14-15H,2-4,12-13H2,1H3,(H2,27,28,30).
What are the key properties of methyl 1-[5-[4-[(3-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate?
methyl 1-[5-[4-[(3-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate has a molecular weight of 453.54 g/mol, XLogP of 5.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-[4-[(3-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 142715437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).