(2R)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxybutan-1-one

C22H25F2N3O2S — CID 11690595

IUPAC(2R)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxybutan-1-one
SMILESCC[C@@H](OC)C(=O)N1N=C(c2cc(F)ccc2F)SC1(CCCN)c1ccccc1
InChIInChI=1S/C22H25F2N3O2S/c1-3-19(29-2)21(28)27-22(12-7-13-25,15-8-5-4-6-9-15)30-20(26-27)17-14-16(23)10-11-18(17)24/h4-6,8-11,14,19H,3,7,12-13,25H2,1-2H3/t19-,22?/m1/s1
InChIKeyHYKHLUYANVECQN-LCQOSCCDSA-N
MW433.52 g/mol
LogP4.22
Rot. Bonds8

About (2R)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxybutan-1-one

(2R)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxybutan-1-one (PubChem CID 11690595) has the molecular formula C22H25F2N3O2S and a molecular weight of 433.52 g/mol. Its IUPAC name is (2R)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxybutan-1-one.

Molecular Properties

Compound Name(2R)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxybutan-1-one
PubChem CID11690595
Molecular FormulaC22H25F2N3O2S
Molecular Weight433.52 g/mol
Exact Mass433.16
IUPAC Name(2R)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxybutan-1-one
SMILESCC[C@@H](OC)C(=O)N1N=C(c2cc(F)ccc2F)SC1(CCCN)c1ccccc1
InChIInChI=1S/C22H25F2N3O2S/c1-3-19(29-2)21(28)27-22(12-7-13-25,15-8-5-4-6-9-15)30-20(26-27)17-14-16(23)10-11-18(17)24/h4-6,8-11,14,19H,3,7,12-13,25H2,1-2H3/t19-,22?/m1/s1
InChIKeyHYKHLUYANVECQN-LCQOSCCDSA-N
XLogP4.22
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[2-(2-aminoethyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one;hydrochloride
CID 68548022
1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2,2-dimethylpropan-1-one;hydrochloride
CID 68550694
(2S)-1-[5-(2,5-difluorophenyl)-2-(3-hydroxypropyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one
CID 67215244
2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N,N-diethyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
CID 67415479
2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
CID 67418242
tert-butyl 2-[1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-1-oxopropan-2-yl]oxyacetate
CID 69492915
3-[(2S)-5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propylcarbamic acid
CID 123413427
(2Z)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-hydroxyiminopropan-1-one
CID 11575315
[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-cyclopentylmethanone
CID 11611689
N-[3-[5-(2,5-difluorophenyl)-3-(2-methoxypropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]methanesulfonamide
CID 67215158
N'-[3-[(2S)-5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-fluoroethanimidamide
CID 59192990
3-[5-(2,5-difluorophenyl)-3-hydroxy-2-phenyl-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 69142980

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxybutan-1-one?
The IUPAC name of (2R)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxybutan-1-one (CID 11690595) is (2R)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxybutan-1-one.
What is the SMILES notation for (2R)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxybutan-1-one?
The canonical SMILES for (2R)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxybutan-1-one is CC[C@@H](OC)C(=O)N1N=C(c2cc(F)ccc2F)SC1(CCCN)c1ccccc1.
What is the InChIKey of (2R)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxybutan-1-one?
The InChIKey is HYKHLUYANVECQN-LCQOSCCDSA-N. The full InChI is InChI=1S/C22H25F2N3O2S/c1-3-19(29-2)21(28)27-22(12-7-13-25,15-8-5-4-6-9-15)30-20(26-27)17-14-16(23)10-11-18(17)24/h4-6,8-11,14,19H,3,7,12-13,25H2,1-2H3/t19-,22?/m1/s1.
What are the key properties of (2R)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxybutan-1-one?
(2R)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxybutan-1-one has a molecular weight of 433.52 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxybutan-1-one is sourced from PubChem (CID 11690595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).