N-[1-[(2S)-2-(3-aminopropyl)-5-(3-fluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]acetamide

C24H29FN4O2S — CID 67214894

IUPACN-[1-[(2S)-2-(3-aminopropyl)-5-(3-fluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]acetamide
SMILESCC(=O)NC(C(=O)N1N=C(c2cccc(F)c2)S[C@@]1(CCCN)c1ccccc1)C(C)C
InChIInChI=1S/C24H29FN4O2S/c1-16(2)21(27-17(3)30)23(31)29-24(13-8-14-26,19-10-5-4-6-11-19)32-22(28-29)18-9-7-12-20(25)15-18/h4-7,9-12,15-16,21H,8,13-14,26H2,1-3H3,(H,27,30)/t21?,24-/m0/s1
InChIKeyZTCTYFPDBAWVTL-FHZUCYEKSA-N
MW456.59 g/mol
LogP3.82
Rot. Bonds8

About N-[1-[(2S)-2-(3-aminopropyl)-5-(3-fluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]acetamide

N-[1-[(2S)-2-(3-aminopropyl)-5-(3-fluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]acetamide (PubChem CID 67214894) has the molecular formula C24H29FN4O2S and a molecular weight of 456.59 g/mol. Its IUPAC name is N-[1-[(2S)-2-(3-aminopropyl)-5-(3-fluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-[(2S)-2-(3-aminopropyl)-5-(3-fluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]acetamide
PubChem CID67214894
Molecular FormulaC24H29FN4O2S
Molecular Weight456.59 g/mol
Exact Mass456.20
IUPAC NameN-[1-[(2S)-2-(3-aminopropyl)-5-(3-fluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]acetamide
SMILESCC(=O)NC(C(=O)N1N=C(c2cccc(F)c2)S[C@@]1(CCCN)c1ccccc1)C(C)C
InChIInChI=1S/C24H29FN4O2S/c1-16(2)21(27-17(3)30)23(31)29-24(13-8-14-26,19-10-5-4-6-11-19)32-22(28-29)18-9-7-12-20(25)15-18/h4-7,9-12,15-16,21H,8,13-14,26H2,1-3H3,(H,27,30)/t21?,24-/m0/s1
InChIKeyZTCTYFPDBAWVTL-FHZUCYEKSA-N
XLogP3.82
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-4-methyl-N-(3-methyl-4-oxo-5H-2,3-benzodiazepin-5-yl)pentanamide
CID 44440658
(2S)-2-[[2-(3-fluorophenyl)acetyl]amino]-4-methyl-N-(3-methyl-4-oxo-5H-2,3-benzodiazepin-5-yl)pentanamide
CID 44440666
(2S)-2-[[2-(4-fluorophenyl)acetyl]amino]-4-methyl-N-(3-methyl-4-oxo-5H-2,3-benzodiazepin-5-yl)pentanamide
CID 44440667
(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-4-methyl-N-(3-methyl-4-oxo-5H-2,3-benzodiazepin-5-yl)pentanamide
CID 44440668
N-[(4-Fluorophenyl)methyl]-2-(6-oxo-3-phenyl-1,4,5,6-tetrahydropyridazin-1-YL)acetamide
CID 15995460
3-Ethyl-1-{2-[3-(2-fluorophenyl)-5-phenyl-4,5-dihydro-1H-pyrazol-1-YL]-2-oxoethyl}-1-methylurea
CID 45980391
N-{2-[3-(2-fluorophenyl)-5-phenyl-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}-N'-isopropyl-N-methylurea
CID 45980392
N-[2-[5-(2-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methylpropanamide
CID 45980397
1-{2-[3-(4-Fluorophenyl)-5-phenyl-4,5-dihydro-1H-pyrazol-1-YL]-2-oxoethyl}piperidine-4-carboxamide
CID 46030395
N-{2-[3-(4-Fluorophenyl)-5-phenyl-4,5-dihydro-1H-pyrazol-1-YL]-2-oxoethyl}-N,2-dimethylpropanamide
CID 83283409
[(1R)-1-(2,4-Difluorophenyl)ethyl][2-oxo-2-(3-phenyl-4,5-dihydropyrazol-1-yl)ethyl]azanium
CID 25511578
2-[2-(2-fluorobenzylidene)hydrazino]-2-oxo-N-(1-phenylethyl)acetamide
CID 5335046

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2S)-2-(3-aminopropyl)-5-(3-fluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]acetamide?
The IUPAC name of N-[1-[(2S)-2-(3-aminopropyl)-5-(3-fluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]acetamide (CID 67214894) is N-[1-[(2S)-2-(3-aminopropyl)-5-(3-fluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]acetamide.
What is the SMILES notation for N-[1-[(2S)-2-(3-aminopropyl)-5-(3-fluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]acetamide?
The canonical SMILES for N-[1-[(2S)-2-(3-aminopropyl)-5-(3-fluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]acetamide is CC(=O)NC(C(=O)N1N=C(c2cccc(F)c2)S[C@@]1(CCCN)c1ccccc1)C(C)C.
What is the InChIKey of N-[1-[(2S)-2-(3-aminopropyl)-5-(3-fluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]acetamide?
The InChIKey is ZTCTYFPDBAWVTL-FHZUCYEKSA-N. The full InChI is InChI=1S/C24H29FN4O2S/c1-16(2)21(27-17(3)30)23(31)29-24(13-8-14-26,19-10-5-4-6-11-19)32-22(28-29)18-9-7-12-20(25)15-18/h4-7,9-12,15-16,21H,8,13-14,26H2,1-3H3,(H,27,30)/t21?,24-/m0/s1.
What are the key properties of N-[1-[(2S)-2-(3-aminopropyl)-5-(3-fluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]acetamide?
N-[1-[(2S)-2-(3-aminopropyl)-5-(3-fluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]acetamide has a molecular weight of 456.59 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2S)-2-(3-aminopropyl)-5-(3-fluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]acetamide is sourced from PubChem (CID 67214894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).