(2S)-1-[2-(3-aminopropyl)-5-(5-chlorothiophen-2-yl)-2-phenyl-1,3,4-oxadiazol-3-yl]-2-methoxypropan-1-one

C19H22ClN3O3S — CID 67416842

IUPAC(2S)-1-[2-(3-aminopropyl)-5-(5-chlorothiophen-2-yl)-2-phenyl-1,3,4-oxadiazol-3-yl]-2-methoxypropan-1-one
SMILESCO[C@@H](C)C(=O)N1N=C(c2ccc(Cl)s2)OC1(CCCN)c1ccccc1
InChIInChI=1S/C19H22ClN3O3S/c1-13(25-2)18(24)23-19(11-6-12-21,14-7-4-3-5-8-14)26-17(22-23)15-9-10-16(20)27-15/h3-5,7-10,13H,6,11-12,21H2,1-2H3/t13-,19?/m0/s1
InChIKeyWUANGLXTTDNBSE-YTJLLHSVSA-N
MW407.92 g/mol
LogP3.55
Rot. Bonds7

About (2S)-1-[2-(3-aminopropyl)-5-(5-chlorothiophen-2-yl)-2-phenyl-1,3,4-oxadiazol-3-yl]-2-methoxypropan-1-one

(2S)-1-[2-(3-aminopropyl)-5-(5-chlorothiophen-2-yl)-2-phenyl-1,3,4-oxadiazol-3-yl]-2-methoxypropan-1-one (PubChem CID 67416842) has the molecular formula C19H22ClN3O3S and a molecular weight of 407.92 g/mol. Its IUPAC name is (2S)-1-[2-(3-aminopropyl)-5-(5-chlorothiophen-2-yl)-2-phenyl-1,3,4-oxadiazol-3-yl]-2-methoxypropan-1-one.

Molecular Properties

Compound Name(2S)-1-[2-(3-aminopropyl)-5-(5-chlorothiophen-2-yl)-2-phenyl-1,3,4-oxadiazol-3-yl]-2-methoxypropan-1-one
PubChem CID67416842
Molecular FormulaC19H22ClN3O3S
Molecular Weight407.92 g/mol
Exact Mass407.11
IUPAC Name(2S)-1-[2-(3-aminopropyl)-5-(5-chlorothiophen-2-yl)-2-phenyl-1,3,4-oxadiazol-3-yl]-2-methoxypropan-1-one
SMILESCO[C@@H](C)C(=O)N1N=C(c2ccc(Cl)s2)OC1(CCCN)c1ccccc1
InChIInChI=1S/C19H22ClN3O3S/c1-13(25-2)18(24)23-19(11-6-12-21,14-7-4-3-5-8-14)26-17(22-23)15-9-10-16(20)27-15/h3-5,7-10,13H,6,11-12,21H2,1-2H3/t13-,19?/m0/s1
InChIKeyWUANGLXTTDNBSE-YTJLLHSVSA-N
XLogP3.55
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.92
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-[2-(3-aminopropyl)-5-(2-chlorophenyl)-2-phenyl-1,3,4-oxadiazol-3-yl]-2-methoxypropan-1-one
CID 67417157
1-[2-(3-aminopropyl)-5-(3,6-difluoro-2-pyridinyl)-2-phenyl-1,3,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-one
CID 67417387
(2S)-1-[(2S)-2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(4-methylphenyl)-1,3,4-oxadiazol-3-yl]-2,3-dimethoxy-2-[(4-methylphenyl)methyl]butan-1-one
CID 140598535
(2S)-1-[5-(2,5-difluorophenyl)-2-(3-hydroxypropyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one
CID 67215244
3-[(2S)-5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propylcarbamic acid
CID 123413427
(2S)-1-[2-(3-aminopropyl)-5-(3,4-dichlorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-(3,4-dichlorophenyl)-2-methoxypropan-1-one
CID 140503646
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
1-[(2S)-2-ethyl-5-(4-fluorophenyl)-2-phenyl-1,3,4-oxadiazol-3-yl]ethanone
CID 95063961
(2S)-1-[5-(2,5-difluorophenyl)-2-(6-fluoro-3-iminohexyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one
CID 157247159
2-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethylcyanamide
CID 86639129
2-[2-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethyl]-1-methoxyguanidine;hydrochloride
CID 86639130
[(2S)-5-amino-2-[(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoyl] 6-(5-chlorothiophen-2-yl)pyridine-3-carboxylate
CID 87361185

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(3-aminopropyl)-5-(5-chlorothiophen-2-yl)-2-phenyl-1,3,4-oxadiazol-3-yl]-2-methoxypropan-1-one?
The IUPAC name of (2S)-1-[2-(3-aminopropyl)-5-(5-chlorothiophen-2-yl)-2-phenyl-1,3,4-oxadiazol-3-yl]-2-methoxypropan-1-one (CID 67416842) is (2S)-1-[2-(3-aminopropyl)-5-(5-chlorothiophen-2-yl)-2-phenyl-1,3,4-oxadiazol-3-yl]-2-methoxypropan-1-one.
What is the SMILES notation for (2S)-1-[2-(3-aminopropyl)-5-(5-chlorothiophen-2-yl)-2-phenyl-1,3,4-oxadiazol-3-yl]-2-methoxypropan-1-one?
The canonical SMILES for (2S)-1-[2-(3-aminopropyl)-5-(5-chlorothiophen-2-yl)-2-phenyl-1,3,4-oxadiazol-3-yl]-2-methoxypropan-1-one is CO[C@@H](C)C(=O)N1N=C(c2ccc(Cl)s2)OC1(CCCN)c1ccccc1.
What is the InChIKey of (2S)-1-[2-(3-aminopropyl)-5-(5-chlorothiophen-2-yl)-2-phenyl-1,3,4-oxadiazol-3-yl]-2-methoxypropan-1-one?
The InChIKey is WUANGLXTTDNBSE-YTJLLHSVSA-N. The full InChI is InChI=1S/C19H22ClN3O3S/c1-13(25-2)18(24)23-19(11-6-12-21,14-7-4-3-5-8-14)26-17(22-23)15-9-10-16(20)27-15/h3-5,7-10,13H,6,11-12,21H2,1-2H3/t13-,19?/m0/s1.
What are the key properties of (2S)-1-[2-(3-aminopropyl)-5-(5-chlorothiophen-2-yl)-2-phenyl-1,3,4-oxadiazol-3-yl]-2-methoxypropan-1-one?
(2S)-1-[2-(3-aminopropyl)-5-(5-chlorothiophen-2-yl)-2-phenyl-1,3,4-oxadiazol-3-yl]-2-methoxypropan-1-one has a molecular weight of 407.92 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(3-aminopropyl)-5-(5-chlorothiophen-2-yl)-2-phenyl-1,3,4-oxadiazol-3-yl]-2-methoxypropan-1-one is sourced from PubChem (CID 67416842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).