N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-(2-phenylbutanoylamino)pentanamide

C24H27FN4O2S — CID 3959404

IUPACN-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-(2-phenylbutanoylamino)pentanamide
SMILESCCC(C(=O)NC(C(=O)Nc1nnc(-c2ccc(F)cc2)s1)C(C)CC)c1ccccc1
InChIInChI=1S/C24H27FN4O2S/c1-4-15(3)20(26-21(30)19(5-2)16-9-7-6-8-10-16)22(31)27-24-29-28-23(32-24)17-11-13-18(25)14-12-17/h6-15,19-20H,4-5H2,1-3H3,(H,26,30)(H,27,29,31)
InChIKeyWHHNITLTNCCIPT-UHFFFAOYSA-N
MW454.57 g/mol
LogP5.01
Rot. Bonds9

About N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-(2-phenylbutanoylamino)pentanamide

N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-(2-phenylbutanoylamino)pentanamide (PubChem CID 3959404) has the molecular formula C24H27FN4O2S and a molecular weight of 454.57 g/mol. Its IUPAC name is N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-(2-phenylbutanoylamino)pentanamide.

Molecular Properties

Compound NameN-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-(2-phenylbutanoylamino)pentanamide
PubChem CID3959404
Molecular FormulaC24H27FN4O2S
Molecular Weight454.57 g/mol
Exact Mass454.18
IUPAC NameN-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-(2-phenylbutanoylamino)pentanamide
SMILESCCC(C(=O)NC(C(=O)Nc1nnc(-c2ccc(F)cc2)s1)C(C)CC)c1ccccc1
InChIInChI=1S/C24H27FN4O2S/c1-4-15(3)20(26-21(30)19(5-2)16-9-7-6-8-10-16)22(31)27-24-29-28-23(32-24)17-11-13-18(25)14-12-17/h6-15,19-20H,4-5H2,1-3H3,(H,26,30)(H,27,29,31)
InChIKeyWHHNITLTNCCIPT-UHFFFAOYSA-N
XLogP5.01
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[(2S)-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]-2-phenylbutanamide
CID 7398333
2-bromo-N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 3399915
N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]nonanamide
CID 5033038
N-[(2R,3S)-3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]pentan-2-yl]benzamide
CID 7361927
3,5-dichloro-N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 42663097
(2S,3R)-2-[(3-chlorophenyl)carbamoylamino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
CID 93101330
(2R)-2-phenyl-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)butanamide
CID 1245081
N-[(2R,3S)-3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]pentan-2-yl]cyclopropanecarboxamide
CID 7412359
(2R,3S)-3-methyl-2-(pentanoylamino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pentanamide
CID 7338677
2,4-dichloro-N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 3473148
N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[[2-(4-fluorophenyl)acetyl]amino]-3-methylpentanamide
CID 3584275
2-methoxy-N-[3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]pentan-2-yl]benzamide
CID 42757486

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-(2-phenylbutanoylamino)pentanamide?
The IUPAC name of N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-(2-phenylbutanoylamino)pentanamide (CID 3959404) is N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-(2-phenylbutanoylamino)pentanamide.
What is the SMILES notation for N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-(2-phenylbutanoylamino)pentanamide?
The canonical SMILES for N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-(2-phenylbutanoylamino)pentanamide is CCC(C(=O)NC(C(=O)Nc1nnc(-c2ccc(F)cc2)s1)C(C)CC)c1ccccc1.
What is the InChIKey of N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-(2-phenylbutanoylamino)pentanamide?
The InChIKey is WHHNITLTNCCIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O2S/c1-4-15(3)20(26-21(30)19(5-2)16-9-7-6-8-10-16)22(31)27-24-29-28-23(32-24)17-11-13-18(25)14-12-17/h6-15,19-20H,4-5H2,1-3H3,(H,26,30)(H,27,29,31).
What are the key properties of N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-(2-phenylbutanoylamino)pentanamide?
N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-(2-phenylbutanoylamino)pentanamide has a molecular weight of 454.57 g/mol, XLogP of 5.01, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-(2-phenylbutanoylamino)pentanamide is sourced from PubChem (CID 3959404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).