(2S)-N-[5-[2-(cyclohexyloxymethyl)phenyl]-4-methyl-1,3-thiazol-2-yl]-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]pentanamide

C30H35F2N3O4S — CID 87747182

IUPAC(2S)-N-[5-[2-(cyclohexyloxymethyl)phenyl]-4-methyl-1,3-thiazol-2-yl]-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]pentanamide
SMILESCCC[C@H](NC(=O)[C@@H](O)c1cc(F)cc(F)c1)C(=O)Nc1nc(C)c(-c2ccccc2COC2CCCCC2)s1
InChIInChI=1S/C30H35F2N3O4S/c1-3-9-25(34-29(38)26(36)20-14-21(31)16-22(32)15-20)28(37)35-30-33-18(2)27(40-30)24-13-8-7-10-19(24)17-39-23-11-5-4-6-12-23/h7-8,10,13-16,23,25-26,36H,3-6,9,11-12,17H2,1-2H3,(H,34,38)(H,33,35,37)/t25-,26-/m0/s1
InChIKeyIJCATIUHYQLASW-UIOOFZCWSA-N
MW571.69 g/mol
LogP6.20
Rot. Bonds11

About (2S)-N-[5-[2-(cyclohexyloxymethyl)phenyl]-4-methyl-1,3-thiazol-2-yl]-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]pentanamide

(2S)-N-[5-[2-(cyclohexyloxymethyl)phenyl]-4-methyl-1,3-thiazol-2-yl]-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]pentanamide (PubChem CID 87747182) has the molecular formula C30H35F2N3O4S and a molecular weight of 571.69 g/mol. Its IUPAC name is (2S)-N-[5-[2-(cyclohexyloxymethyl)phenyl]-4-methyl-1,3-thiazol-2-yl]-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-[5-[2-(cyclohexyloxymethyl)phenyl]-4-methyl-1,3-thiazol-2-yl]-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]pentanamide
PubChem CID87747182
Molecular FormulaC30H35F2N3O4S
Molecular Weight571.69 g/mol
Exact Mass571.23
IUPAC Name(2S)-N-[5-[2-(cyclohexyloxymethyl)phenyl]-4-methyl-1,3-thiazol-2-yl]-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]pentanamide
SMILESCCC[C@H](NC(=O)[C@@H](O)c1cc(F)cc(F)c1)C(=O)Nc1nc(C)c(-c2ccccc2COC2CCCCC2)s1
InChIInChI=1S/C30H35F2N3O4S/c1-3-9-25(34-29(38)26(36)20-14-21(31)16-22(32)15-20)28(37)35-30-33-18(2)27(40-30)24-13-8-7-10-19(24)17-39-23-11-5-4-6-12-23/h7-8,10,13-16,23,25-26,36H,3-6,9,11-12,17H2,1-2H3,(H,34,38)(H,33,35,37)/t25-,26-/m0/s1
InChIKeyIJCATIUHYQLASW-UIOOFZCWSA-N
XLogP6.20
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.69
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[5-[2-(cyclohexyloxymethyl)phenyl]-4-methyl-1,3-thiazol-2-yl]-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]pentanamide with MolForge

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Related Compounds

(2S)-N-[5-[2-(cyclohexyloxymethyl)phenyl]-4-ethyl-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide
CID 87748588
N-[5-[2-(cyclohexyloxymethyl)phenyl]-4-methyl-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide
CID 87747186
(2S)-N-[5-[2-(cyclohexyloxymethyl)phenyl]-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)-2-oxoacetyl]amino]pentanamide
CID 87747397
(2S)-N-[5-[2-(cyclohexyloxymethyl)phenyl]-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)-2-oxoacetyl]amino]propanamide
CID 87748213
(2S)-2-amino-N-[5-[2-(cyclohexyloxymethyl)phenyl]-1,3-thiazol-2-yl]propanamide
CID 11291338
(2S)-2-amino-N-[5-[2-(cyclohexyloxymethyl)phenyl]-1,3-thiazol-2-yl]propanamide;hydrochloride
CID 87747382
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[4-methyl-5-[1-(2-methylpropylamino)ethyl]-1,3-thiazol-2-yl]pentanamide
CID 10367283
N-(5-cyclohexyl-1,2-oxazol-3-yl)-2-[(2-hydroxy-2-phenylacetyl)amino]pentanamide
CID 11463707
N-[5-[1-(butylamino)ethyl]-4-methyl-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide
CID 91577520
2-[(2-hydroxy-2-phenylacetyl)amino]-N-(5-propan-2-yl-1,3-thiazol-2-yl)pentanamide
CID 72649631
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[4-methyl-5-[1-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazol-2-yl]pentanamide
CID 90723407
2-methyl-N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)butanamide
CID 42957088

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-[2-(cyclohexyloxymethyl)phenyl]-4-methyl-1,3-thiazol-2-yl]-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]pentanamide?
The IUPAC name of (2S)-N-[5-[2-(cyclohexyloxymethyl)phenyl]-4-methyl-1,3-thiazol-2-yl]-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]pentanamide (CID 87747182) is (2S)-N-[5-[2-(cyclohexyloxymethyl)phenyl]-4-methyl-1,3-thiazol-2-yl]-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]pentanamide.
What is the SMILES notation for (2S)-N-[5-[2-(cyclohexyloxymethyl)phenyl]-4-methyl-1,3-thiazol-2-yl]-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]pentanamide?
The canonical SMILES for (2S)-N-[5-[2-(cyclohexyloxymethyl)phenyl]-4-methyl-1,3-thiazol-2-yl]-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]pentanamide is CCC[C@H](NC(=O)[C@@H](O)c1cc(F)cc(F)c1)C(=O)Nc1nc(C)c(-c2ccccc2COC2CCCCC2)s1.
What is the InChIKey of (2S)-N-[5-[2-(cyclohexyloxymethyl)phenyl]-4-methyl-1,3-thiazol-2-yl]-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]pentanamide?
The InChIKey is IJCATIUHYQLASW-UIOOFZCWSA-N. The full InChI is InChI=1S/C30H35F2N3O4S/c1-3-9-25(34-29(38)26(36)20-14-21(31)16-22(32)15-20)28(37)35-30-33-18(2)27(40-30)24-13-8-7-10-19(24)17-39-23-11-5-4-6-12-23/h7-8,10,13-16,23,25-26,36H,3-6,9,11-12,17H2,1-2H3,(H,34,38)(H,33,35,37)/t25-,26-/m0/s1.
What are the key properties of (2S)-N-[5-[2-(cyclohexyloxymethyl)phenyl]-4-methyl-1,3-thiazol-2-yl]-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]pentanamide?
(2S)-N-[5-[2-(cyclohexyloxymethyl)phenyl]-4-methyl-1,3-thiazol-2-yl]-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]pentanamide has a molecular weight of 571.69 g/mol, XLogP of 6.20, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[5-[2-(cyclohexyloxymethyl)phenyl]-4-methyl-1,3-thiazol-2-yl]-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]pentanamide is sourced from PubChem (CID 87747182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).