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

C26H29FN4O3S — CID 93015000

IUPACN-[(1S,2R)-2-[(2,3-dimethylphenyl)carbamoylamino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide
SMILESCc1cccc(NC(=O)N[C@@H]2CCCC[C@@H]2NC(=O)c2csc(COc3ccccc3F)n2)c1C
InChIInChI=1S/C26H29FN4O3S/c1-16-8-7-12-19(17(16)2)30-26(33)31-21-11-5-4-10-20(21)29-25(32)22-15-35-24(28-22)14-34-23-13-6-3-9-18(23)27/h3,6-9,12-13,15,20-21H,4-5,10-11,14H2,1-2H3,(H,29,32)(H2,30,31,33)/t20-,21+/m0/s1
InChIKeyOJEXJCAHFNILCJ-LEWJYISDSA-N
MW496.61 g/mol
LogP5.34
Rot. Bonds7

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

N-[(1S,2R)-2-[(2,3-dimethylphenyl)carbamoylamino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 93015000) has the molecular formula C26H29FN4O3S and a molecular weight of 496.61 g/mol. Its IUPAC name is N-[(1S,2R)-2-[(2,3-dimethylphenyl)carbamoylamino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-[(2,3-dimethylphenyl)carbamoylamino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide
PubChem CID93015000
Molecular FormulaC26H29FN4O3S
Molecular Weight496.61 g/mol
Exact Mass496.19
IUPAC NameN-[(1S,2R)-2-[(2,3-dimethylphenyl)carbamoylamino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide
SMILESCc1cccc(NC(=O)N[C@@H]2CCCC[C@@H]2NC(=O)c2csc(COc3ccccc3F)n2)c1C
InChIInChI=1S/C26H29FN4O3S/c1-16-8-7-12-19(17(16)2)30-26(33)31-21-11-5-4-10-20(21)29-25(32)22-15-35-24(28-22)14-34-23-13-6-3-9-18(23)27/h3,6-9,12-13,15,20-21H,4-5,10-11,14H2,1-2H3,(H,29,32)(H2,30,31,33)/t20-,21+/m0/s1
InChIKeyOJEXJCAHFNILCJ-LEWJYISDSA-N
XLogP5.34
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-fluorophenoxy)methyl]-N-[(1R,2S)-2-[(2-fluorophenyl)carbamoylamino]cyclohexyl]-1,3-thiazole-4-carboxamide
CID 93014959
N-[(1S,2R)-2-[(2,4-dimethylphenyl)carbamoylamino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 93014988
N-[(1S,2R)-2-[(3,4-dimethylphenyl)carbamoylamino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 93014996
N-[2-[(2,4-dichlorophenyl)carbamoylamino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 46106445
ethyl 2-[[(1R,2S)-2-[[2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carbonyl]amino]cyclohexyl]carbamoylamino]acetate
CID 93132129
N-[(1R,2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 93015004
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
N-cyclopropyl-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 24713029
N-[2-[(2,4-difluorophenyl)carbamoylamino]cyclohexyl]-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 46106412
2-[(3,5-dimethylphenoxy)methyl]-N-[(1S,2R)-2-(phenylcarbamoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide
CID 93014867
2-[(4-chlorophenoxy)methyl]-N-[(1R,2S)-2-(phenylcarbamoylamino)cyclohexyl]-1,3-thiazole-4-carboxamide
CID 93014783

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-[(2,3-dimethylphenyl)carbamoylamino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(1S,2R)-2-[(2,3-dimethylphenyl)carbamoylamino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide (CID 93015000) is N-[(1S,2R)-2-[(2,3-dimethylphenyl)carbamoylamino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(1S,2R)-2-[(2,3-dimethylphenyl)carbamoylamino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(1S,2R)-2-[(2,3-dimethylphenyl)carbamoylamino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide is Cc1cccc(NC(=O)N[C@@H]2CCCC[C@@H]2NC(=O)c2csc(COc3ccccc3F)n2)c1C.
What is the InChIKey of N-[(1S,2R)-2-[(2,3-dimethylphenyl)carbamoylamino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is OJEXJCAHFNILCJ-LEWJYISDSA-N. The full InChI is InChI=1S/C26H29FN4O3S/c1-16-8-7-12-19(17(16)2)30-26(33)31-21-11-5-4-10-20(21)29-25(32)22-15-35-24(28-22)14-34-23-13-6-3-9-18(23)27/h3,6-9,12-13,15,20-21H,4-5,10-11,14H2,1-2H3,(H,29,32)(H2,30,31,33)/t20-,21+/m0/s1.
What are the key properties of N-[(1S,2R)-2-[(2,3-dimethylphenyl)carbamoylamino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide?
N-[(1S,2R)-2-[(2,3-dimethylphenyl)carbamoylamino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 496.61 g/mol, XLogP of 5.34, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-[(2,3-dimethylphenyl)carbamoylamino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 93015000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).