3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]propanamide;dihydrochloride

C17H22Cl3N3O3 — CID 120945476

IUPAC3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]propanamide;dihydrochloride
SMILESCl.Cl.O=C(CCc1ncc(-c2ccc(Cl)cc2)o1)NCC1CNCC1O
InChIInChI=1S/C17H20ClN3O3.2ClH/c18-13-3-1-11(2-4-13)15-10-21-17(24-15)6-5-16(23)20-8-12-7-19-9-14(12)22;;/h1-4,10,12,14,19,22H,5-9H2,(H,20,23);2*1H
InChIKeyUIPJSADXQNVCQQ-UHFFFAOYSA-N
MW422.74 g/mol
LogP2.47
Rot. Bonds6

About 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]propanamide;dihydrochloride

3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]propanamide;dihydrochloride (PubChem CID 120945476) has the molecular formula C17H22Cl3N3O3 and a molecular weight of 422.74 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]propanamide;dihydrochloride.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]propanamide;dihydrochloride
PubChem CID120945476
Molecular FormulaC17H22Cl3N3O3
Molecular Weight422.74 g/mol
Exact Mass421.07
IUPAC Name3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]propanamide;dihydrochloride
SMILESCl.Cl.O=C(CCc1ncc(-c2ccc(Cl)cc2)o1)NCC1CNCC1O
InChIInChI=1S/C17H20ClN3O3.2ClH/c18-13-3-1-11(2-4-13)15-10-21-17(24-15)6-5-16(23)20-8-12-7-19-9-14(12)22;;/h1-4,10,12,14,19,22H,5-9H2,(H,20,23);2*1H
InChIKeyUIPJSADXQNVCQQ-UHFFFAOYSA-N
XLogP2.47
TPSA87.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.74
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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
CID 120657241
3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[2-(cycloheptylamino)ethyl]propanamide;dihydrochloride
CID 119620079
3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[3-(cyclohexylamino)-3-oxopropyl]propanamide
CID 55951696
N-[2-(aminomethyl)cyclohexyl]-3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanamide;dihydrochloride
CID 119610483
3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-methoxypropanamide
CID 33103614
cis-(1S,3R)-3-[3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoylamino]cyclopentane-1-carboxylic acid
CID 120675943
N-(3-amino-2-methylpropyl)-3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanamide
CID 119995343
N-[(3-chlorophenyl)methyl]-3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanamide
CID 16591216
3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]-N-(piperidin-3-ylmethyl)propanamide
CID 119459738
N-[(4-chlorophenyl)methyl]-3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanamide
CID 108784775
3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]propanamide
CID 87043583
N-[(2-hydroxycyclopentyl)methyl]-3-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]propanamide
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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]propanamide;dihydrochloride?
The IUPAC name of 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]propanamide;dihydrochloride (CID 120945476) is 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]propanamide;dihydrochloride.
What is the SMILES notation for 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]propanamide;dihydrochloride?
The canonical SMILES for 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]propanamide;dihydrochloride is Cl.Cl.O=C(CCc1ncc(-c2ccc(Cl)cc2)o1)NCC1CNCC1O.
What is the InChIKey of 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]propanamide;dihydrochloride?
The InChIKey is UIPJSADXQNVCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O3.2ClH/c18-13-3-1-11(2-4-13)15-10-21-17(24-15)6-5-16(23)20-8-12-7-19-9-14(12)22;;/h1-4,10,12,14,19,22H,5-9H2,(H,20,23);2*1H.
What are the key properties of 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]propanamide;dihydrochloride?
3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]propanamide;dihydrochloride has a molecular weight of 422.74 g/mol, XLogP of 2.47, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]propanamide;dihydrochloride is sourced from PubChem (CID 120945476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).