2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-N-pyrrolidin-3-ylpropanamide;dihydrochloride

C17H22Cl3N3O2S — CID 119451081

IUPAC2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-N-pyrrolidin-3-ylpropanamide;dihydrochloride
SMILESCC(SCc1ncc(-c2ccc(Cl)cc2)o1)C(=O)NC1CCNC1.Cl.Cl
InChIInChI=1S/C17H20ClN3O2S.2ClH/c1-11(17(22)21-14-6-7-19-8-14)24-10-16-20-9-15(23-16)12-2-4-13(18)5-3-12;;/h2-5,9,11,14,19H,6-8,10H2,1H3,(H,21,22);2*1H
InChIKeyTWHLVGLWEQBAEA-UHFFFAOYSA-N
MW438.81 g/mol
LogP3.94
Rot. Bonds6

About 2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-N-pyrrolidin-3-ylpropanamide;dihydrochloride

2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-N-pyrrolidin-3-ylpropanamide;dihydrochloride (PubChem CID 119451081) has the molecular formula C17H22Cl3N3O2S and a molecular weight of 438.81 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-N-pyrrolidin-3-ylpropanamide;dihydrochloride.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-N-pyrrolidin-3-ylpropanamide;dihydrochloride
PubChem CID119451081
Molecular FormulaC17H22Cl3N3O2S
Molecular Weight438.81 g/mol
Exact Mass437.05
IUPAC Name2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-N-pyrrolidin-3-ylpropanamide;dihydrochloride
SMILESCC(SCc1ncc(-c2ccc(Cl)cc2)o1)C(=O)NC1CCNC1.Cl.Cl
InChIInChI=1S/C17H20ClN3O2S.2ClH/c1-11(17(22)21-14-6-7-19-8-14)24-10-16-20-9-15(23-16)12-2-4-13(18)5-3-12;;/h2-5,9,11,14,19H,6-8,10H2,1H3,(H,21,22);2*1H
InChIKeyTWHLVGLWEQBAEA-UHFFFAOYSA-N
XLogP3.94
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.81
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-N-[[3-(cyanomethoxy)phenyl]methyl]propanamide
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2-(2,5-dichlorophenyl)sulfanyl-N-pyrrolidin-3-ylpropanamide
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2-(2,5-dichlorophenyl)sulfanyl-N-piperidin-3-ylpropanamide
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1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride
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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-N-pyrrolidin-3-ylpropanamide;dihydrochloride?
The IUPAC name of 2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-N-pyrrolidin-3-ylpropanamide;dihydrochloride (CID 119451081) is 2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-N-pyrrolidin-3-ylpropanamide;dihydrochloride.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-N-pyrrolidin-3-ylpropanamide;dihydrochloride?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-N-pyrrolidin-3-ylpropanamide;dihydrochloride is CC(SCc1ncc(-c2ccc(Cl)cc2)o1)C(=O)NC1CCNC1.Cl.Cl.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-N-pyrrolidin-3-ylpropanamide;dihydrochloride?
The InChIKey is TWHLVGLWEQBAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O2S.2ClH/c1-11(17(22)21-14-6-7-19-8-14)24-10-16-20-9-15(23-16)12-2-4-13(18)5-3-12;;/h2-5,9,11,14,19H,6-8,10H2,1H3,(H,21,22);2*1H.
What are the key properties of 2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-N-pyrrolidin-3-ylpropanamide;dihydrochloride?
2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-N-pyrrolidin-3-ylpropanamide;dihydrochloride has a molecular weight of 438.81 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-N-pyrrolidin-3-ylpropanamide;dihydrochloride is sourced from PubChem (CID 119451081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).