2-[[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-[5-(2-methylpentan-2-yl)-1,3,4-thiadiazol-2-yl]pentanamide

C21H28F2N4O3S — CID 11525312

IUPAC2-[[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-[5-(2-methylpentan-2-yl)-1,3,4-thiadiazol-2-yl]pentanamide
SMILESCCCC(NC(=O)[C@H](O)c1cc(F)cc(F)c1)C(=O)Nc1nnc(C(C)(C)CCC)s1
InChIInChI=1S/C21H28F2N4O3S/c1-5-7-15(24-18(30)16(28)12-9-13(22)11-14(23)10-12)17(29)25-20-27-26-19(31-20)21(3,4)8-6-2/h9-11,15-16,28H,5-8H2,1-4H3,(H,24,30)(H,25,27,29)/t15?,16-/m1/s1
InChIKeyKVVWWKXUJSOOMS-OEMAIJDKSA-N
MW454.54 g/mol
LogP3.85
Rot. Bonds10

About 2-[[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-[5-(2-methylpentan-2-yl)-1,3,4-thiadiazol-2-yl]pentanamide

2-[[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-[5-(2-methylpentan-2-yl)-1,3,4-thiadiazol-2-yl]pentanamide (PubChem CID 11525312) has the molecular formula C21H28F2N4O3S and a molecular weight of 454.54 g/mol. Its IUPAC name is 2-[[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-[5-(2-methylpentan-2-yl)-1,3,4-thiadiazol-2-yl]pentanamide.

Molecular Properties

Compound Name2-[[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-[5-(2-methylpentan-2-yl)-1,3,4-thiadiazol-2-yl]pentanamide
PubChem CID11525312
Molecular FormulaC21H28F2N4O3S
Molecular Weight454.54 g/mol
Exact Mass454.19
IUPAC Name2-[[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-[5-(2-methylpentan-2-yl)-1,3,4-thiadiazol-2-yl]pentanamide
SMILESCCCC(NC(=O)[C@H](O)c1cc(F)cc(F)c1)C(=O)Nc1nnc(C(C)(C)CCC)s1
InChIInChI=1S/C21H28F2N4O3S/c1-5-7-15(24-18(30)16(28)12-9-13(22)11-14(23)10-12)17(29)25-20-27-26-19(31-20)21(3,4)8-6-2/h9-11,15-16,28H,5-8H2,1-4H3,(H,24,30)(H,25,27,29)/t15?,16-/m1/s1
InChIKeyKVVWWKXUJSOOMS-OEMAIJDKSA-N
XLogP3.85
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(3,5-Difluoro-phenyl)-acetylamino]-pentanoic acid [5-(3-isopropylamino-1,1-dimethyl-propyl)-[1,3,4]thiadiazol-2-yl]-amide
CID 11340617
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(2-methylpent-4-en-2-yl)-1,3,4-thiadiazol-2-yl]butanamide
CID 11517422
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(2-methyl-4-oxobutan-2-yl)-1,3,4-thiadiazol-2-yl]butanamide
CID 11539101
2-[2-(3,5-Difluoro-phenyl)-acetylamino]-pentanoic acid [5-(1,1-dimethyl-but-3-enyl)-[1,3,4]thiadiazol-2-yl]-amide
CID 11539372
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[4-(ethylamino)-2-methylbutan-2-yl]-1,3,4-thiadiazol-2-yl]pentanamide
CID 11540001
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-methyl-4-(propan-2-ylamino)butan-2-yl]-1,3,4-thiadiazol-2-yl]butanamide
CID 11583573
2-[2-(3,5-Difluoro-phenyl)-acetylamino]-pentanoic acid (5-tert-butyl-[1,3,4]thiadiazol-2-yl)-amide
CID 11618423
2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-[5-(2-methylpentan-2-yl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 11662460
2-(2-(3,5-Difluoro-phenyl)-acetylamino]-pentanoic acid [5-(1,1-dimethyl-3-oxo-propyl)-[1,3,4]thiadiazol-2-yl]-amide
CID 11669308
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(4-hydroxy-2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]butanamide
CID 11676243
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(2-methylpentan-2-yl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 11676508
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]pentanamide
CID 11690434

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-[5-(2-methylpentan-2-yl)-1,3,4-thiadiazol-2-yl]pentanamide?
The IUPAC name of 2-[[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-[5-(2-methylpentan-2-yl)-1,3,4-thiadiazol-2-yl]pentanamide (CID 11525312) is 2-[[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-[5-(2-methylpentan-2-yl)-1,3,4-thiadiazol-2-yl]pentanamide.
What is the SMILES notation for 2-[[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-[5-(2-methylpentan-2-yl)-1,3,4-thiadiazol-2-yl]pentanamide?
The canonical SMILES for 2-[[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-[5-(2-methylpentan-2-yl)-1,3,4-thiadiazol-2-yl]pentanamide is CCCC(NC(=O)[C@H](O)c1cc(F)cc(F)c1)C(=O)Nc1nnc(C(C)(C)CCC)s1.
What is the InChIKey of 2-[[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-[5-(2-methylpentan-2-yl)-1,3,4-thiadiazol-2-yl]pentanamide?
The InChIKey is KVVWWKXUJSOOMS-OEMAIJDKSA-N. The full InChI is InChI=1S/C21H28F2N4O3S/c1-5-7-15(24-18(30)16(28)12-9-13(22)11-14(23)10-12)17(29)25-20-27-26-19(31-20)21(3,4)8-6-2/h9-11,15-16,28H,5-8H2,1-4H3,(H,24,30)(H,25,27,29)/t15?,16-/m1/s1.
What are the key properties of 2-[[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-[5-(2-methylpentan-2-yl)-1,3,4-thiadiazol-2-yl]pentanamide?
2-[[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-[5-(2-methylpentan-2-yl)-1,3,4-thiadiazol-2-yl]pentanamide has a molecular weight of 454.54 g/mol, XLogP of 3.85, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-[5-(2-methylpentan-2-yl)-1,3,4-thiadiazol-2-yl]pentanamide is sourced from PubChem (CID 11525312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).