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

C18H20F2N4O3S — CID 25007947

IUPACN-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]pentanamide
SMILESCCCC(NC(=O)C(O)c1cc(F)cc(F)c1)C(=O)Nc1nnc(C2CC2)s1
InChIInChI=1S/C18H20F2N4O3S/c1-2-3-13(15(26)22-18-24-23-17(28-18)9-4-5-9)21-16(27)14(25)10-6-11(19)8-12(20)7-10/h6-9,13-14,25H,2-5H2,1H3,(H,21,27)(H,22,24,26)
InChIKeyPPHDHGQAWVHYAX-UHFFFAOYSA-N
MW410.45 g/mol
LogP2.65
Rot. Bonds8

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

N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]pentanamide (PubChem CID 25007947) has the molecular formula C18H20F2N4O3S and a molecular weight of 410.45 g/mol. Its IUPAC name is N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]pentanamide.

Molecular Properties

Compound NameN-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]pentanamide
PubChem CID25007947
Molecular FormulaC18H20F2N4O3S
Molecular Weight410.45 g/mol
Exact Mass410.12
IUPAC NameN-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]pentanamide
SMILESCCCC(NC(=O)C(O)c1cc(F)cc(F)c1)C(=O)Nc1nnc(C2CC2)s1
InChIInChI=1S/C18H20F2N4O3S/c1-2-3-13(15(26)22-18-24-23-17(28-18)9-4-5-9)21-16(27)14(25)10-6-11(19)8-12(20)7-10/h6-9,13-14,25H,2-5H2,1H3,(H,21,27)(H,22,24,26)
InChIKeyPPHDHGQAWVHYAX-UHFFFAOYSA-N
XLogP2.65
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5-Cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[2-(3,4-difluorophenyl)-2-hydroxyethyl]urea
CID 45820928
1-[2-(2-Fluorophenyl)-2-hydroxyethyl]-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea
CID 45821425
1-[2-(4-Fluorophenyl)-2-hydroxyethyl]-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea
CID 51080309
2-[[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-[5-(2-methylpentan-2-yl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 11525312
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-difluorophenyl)acetyl]amino]-N-[5-(4-hydroxy-2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]butanamide
CID 11676243
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]pentanamide
CID 11690434
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide
CID 11703896
N-[5-[4-(cyclopropylamino)-2-methylbutan-2-yl]-1,3,4-thiadiazol-2-yl]-2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]pentanamide
CID 25007943
N-[5-[1-(cyclopropylamino)ethyl]-1,3,4-thiadiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide
CID 25008285
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(1-hydroxyethyl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 25008449
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(2-methyl-1-phenylmethoxypropan-2-yl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 25008451

Frequently Asked Questions

What is the IUPAC name of N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]pentanamide?
The IUPAC name of N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]pentanamide (CID 25007947) is N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]pentanamide.
What is the SMILES notation for N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]pentanamide?
The canonical SMILES for N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]pentanamide is CCCC(NC(=O)C(O)c1cc(F)cc(F)c1)C(=O)Nc1nnc(C2CC2)s1.
What is the InChIKey of N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]pentanamide?
The InChIKey is PPHDHGQAWVHYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N4O3S/c1-2-3-13(15(26)22-18-24-23-17(28-18)9-4-5-9)21-16(27)14(25)10-6-11(19)8-12(20)7-10/h6-9,13-14,25H,2-5H2,1H3,(H,21,27)(H,22,24,26).
What are the key properties of N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]pentanamide?
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]pentanamide has a molecular weight of 410.45 g/mol, XLogP of 2.65, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]pentanamide is sourced from PubChem (CID 25007947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).