5-[2-(4-chlorophenyl)ethyl]-N-[(3S)-5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide

C28H31ClN4O3 — CID 122445950

IUPAC5-[2-(4-chlorophenyl)ethyl]-N-[(3S)-5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
SMILESO=C(N[C@H]1CC(=O)N(c2ccc(CN3CCCCC3)cc2)C1)c1cc(CCc2ccc(Cl)cc2)on1
InChIInChI=1S/C28H31ClN4O3/c29-22-9-4-20(5-10-22)8-13-25-17-26(31-36-25)28(35)30-23-16-27(34)33(19-23)24-11-6-21(7-12-24)18-32-14-2-1-3-15-32/h4-7,9-12,17,23H,1-3,8,13-16,18-19H2,(H,30,35)/t23-/m0/s1
InChIKeyRURGEXIUMSGANW-QHCPKHFHSA-N
MW507.03 g/mol
LogP4.63
Rot. Bonds8

About 5-[2-(4-chlorophenyl)ethyl]-N-[(3S)-5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide

5-[2-(4-chlorophenyl)ethyl]-N-[(3S)-5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide (PubChem CID 122445950) has the molecular formula C28H31ClN4O3 and a molecular weight of 507.03 g/mol. Its IUPAC name is 5-[2-(4-chlorophenyl)ethyl]-N-[(3S)-5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-[2-(4-chlorophenyl)ethyl]-N-[(3S)-5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
PubChem CID122445950
Molecular FormulaC28H31ClN4O3
Molecular Weight507.03 g/mol
Exact Mass506.21
IUPAC Name5-[2-(4-chlorophenyl)ethyl]-N-[(3S)-5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
SMILESO=C(N[C@H]1CC(=O)N(c2ccc(CN3CCCCC3)cc2)C1)c1cc(CCc2ccc(Cl)cc2)on1
InChIInChI=1S/C28H31ClN4O3/c29-22-9-4-20(5-10-22)8-13-25-17-26(31-36-25)28(35)30-23-16-27(34)33(19-23)24-11-6-21(7-12-24)18-32-14-2-1-3-15-32/h4-7,9-12,17,23H,1-3,8,13-16,18-19H2,(H,30,35)/t23-/m0/s1
InChIKeyRURGEXIUMSGANW-QHCPKHFHSA-N
XLogP4.63
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.03
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-chlorophenyl)ethyl]-N-[(3S)-5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-[2-(4-chlorophenyl)ethyl]-N-[(3S)-5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide (CID 122445950) is 5-[2-(4-chlorophenyl)ethyl]-N-[(3S)-5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-[2-(4-chlorophenyl)ethyl]-N-[(3S)-5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-[2-(4-chlorophenyl)ethyl]-N-[(3S)-5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide is O=C(N[C@H]1CC(=O)N(c2ccc(CN3CCCCC3)cc2)C1)c1cc(CCc2ccc(Cl)cc2)on1.
What is the InChIKey of 5-[2-(4-chlorophenyl)ethyl]-N-[(3S)-5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide?
The InChIKey is RURGEXIUMSGANW-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H31ClN4O3/c29-22-9-4-20(5-10-22)8-13-25-17-26(31-36-25)28(35)30-23-16-27(34)33(19-23)24-11-6-21(7-12-24)18-32-14-2-1-3-15-32/h4-7,9-12,17,23H,1-3,8,13-16,18-19H2,(H,30,35)/t23-/m0/s1.
What are the key properties of 5-[2-(4-chlorophenyl)ethyl]-N-[(3S)-5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide?
5-[2-(4-chlorophenyl)ethyl]-N-[(3S)-5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide has a molecular weight of 507.03 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-chlorophenyl)ethyl]-N-[(3S)-5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 122445950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).