N-[(1R,2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide

C24H23ClF2N4O3S — CID 93015004

IUPACN-[(1R,2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)N[C@H]1CCCC[C@H]1NC(=O)c1csc(COc2ccccc2F)n1
InChIInChI=1S/C24H23ClF2N4O3S/c25-15-11-14(9-10-16(15)26)28-24(33)31-19-7-3-2-6-18(19)30-23(32)20-13-35-22(29-20)12-34-21-8-4-1-5-17(21)27/h1,4-5,8-11,13,18-19H,2-3,6-7,12H2,(H,30,32)(H2,28,31,33)/t18-,19+/m1/s1
InChIKeyCQUXEUWSSKKBIL-MOPGFXCFSA-N
MW520.99 g/mol
LogP5.52
Rot. Bonds7

About N-[(1R,2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide

N-[(1R,2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 93015004) has the molecular formula C24H23ClF2N4O3S and a molecular weight of 520.99 g/mol. Its IUPAC name is N-[(1R,2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide
PubChem CID93015004
Molecular FormulaC24H23ClF2N4O3S
Molecular Weight520.99 g/mol
Exact Mass520.11
IUPAC NameN-[(1R,2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)N[C@H]1CCCC[C@H]1NC(=O)c1csc(COc2ccccc2F)n1
InChIInChI=1S/C24H23ClF2N4O3S/c25-15-11-14(9-10-16(15)26)28-24(33)31-19-7-3-2-6-18(19)30-23(32)20-13-35-22(29-20)12-34-21-8-4-1-5-17(21)27/h1,4-5,8-11,13,18-19H,2-3,6-7,12H2,(H,30,32)(H2,28,31,33)/t18-,19+/m1/s1
InChIKeyCQUXEUWSSKKBIL-MOPGFXCFSA-N
XLogP5.52
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.99
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S,2R)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]cyclohexyl]-2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 98303138
N-[2-[(2,4-dichlorophenyl)carbamoylamino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 46106445
N-[(1S,2R)-2-[(3,4-dimethylphenyl)carbamoylamino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 93014996
2-[(2-fluorophenoxy)methyl]-N-[(1R,2S)-2-[(2-fluorophenyl)carbamoylamino]cyclohexyl]-1,3-thiazole-4-carboxamide
CID 93014959
2-[(4-chlorophenoxy)methyl]-N-[(1R,2S)-2-[(3,4-difluorophenyl)carbamoylamino]cyclohexyl]-1,3-thiazole-4-carboxamide
CID 93014820
N-[(1S,2R)-2-[(2,4-dimethylphenyl)carbamoylamino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 93014988
N-[(1S,2R)-2-[(2,3-dimethylphenyl)carbamoylamino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 93015000
2-[(4-chlorophenoxy)methyl]-N-[(1R,2S)-2-(phenylcarbamoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide
CID 93014783
ethyl 2-[[(1R,2S)-2-[[2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carbonyl]amino]cyclohexyl]carbamoylamino]acetate
CID 93132129
N-cyclopropyl-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 24713029
ethyl 4-[[(1R,2R)-2-[[2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carbonyl]amino]cyclohexyl]amino]-4-oxobutanoate
CID 93014746
2-[(4-chlorophenoxy)methyl]-N-[2-[(2-ethoxyphenyl)carbamoylamino]cyclohexyl]-1,3-thiazole-4-carboxamide
CID 42880049

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(1R,2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide (CID 93015004) is N-[(1R,2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(1R,2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(1R,2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide is O=C(Nc1ccc(F)c(Cl)c1)N[C@H]1CCCC[C@H]1NC(=O)c1csc(COc2ccccc2F)n1.
What is the InChIKey of N-[(1R,2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is CQUXEUWSSKKBIL-MOPGFXCFSA-N. The full InChI is InChI=1S/C24H23ClF2N4O3S/c25-15-11-14(9-10-16(15)26)28-24(33)31-19-7-3-2-6-18(19)30-23(32)20-13-35-22(29-20)12-34-21-8-4-1-5-17(21)27/h1,4-5,8-11,13,18-19H,2-3,6-7,12H2,(H,30,32)(H2,28,31,33)/t18-,19+/m1/s1.
What are the key properties of N-[(1R,2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide?
N-[(1R,2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 520.99 g/mol, XLogP of 5.52, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 93015004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).