N-(1,3-benzodioxol-5-ylmethyl)-3-[3-[1-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1,2,4-oxadiazol-5-yl]propanamide

C25H25ClN4O4 — CID 46358243

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-[3-[1-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1,2,4-oxadiazol-5-yl]propanamide
SMILESO=C(CCc1nc(C2=CCN(Cc3ccc(Cl)cc3)CC2)no1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C25H25ClN4O4/c26-20-4-1-17(2-5-20)15-30-11-9-19(10-12-30)25-28-24(34-29-25)8-7-23(31)27-14-18-3-6-21-22(13-18)33-16-32-21/h1-6,9,13H,7-8,10-12,14-16H2,(H,27,31)
InChIKeyKYUOSUZQEBXVNC-UHFFFAOYSA-N
MW480.95 g/mol
LogP3.99
Rot. Bonds8

About N-(1,3-benzodioxol-5-ylmethyl)-3-[3-[1-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1,2,4-oxadiazol-5-yl]propanamide

N-(1,3-benzodioxol-5-ylmethyl)-3-[3-[1-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1,2,4-oxadiazol-5-yl]propanamide (PubChem CID 46358243) has the molecular formula C25H25ClN4O4 and a molecular weight of 480.95 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-[3-[1-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1,2,4-oxadiazol-5-yl]propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-[3-[1-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1,2,4-oxadiazol-5-yl]propanamide
PubChem CID46358243
Molecular FormulaC25H25ClN4O4
Molecular Weight480.95 g/mol
Exact Mass480.16
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-[3-[1-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1,2,4-oxadiazol-5-yl]propanamide
SMILESO=C(CCc1nc(C2=CCN(Cc3ccc(Cl)cc3)CC2)no1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C25H25ClN4O4/c26-20-4-1-17(2-5-20)15-30-11-9-19(10-12-30)25-28-24(34-29-25)8-7-23(31)27-14-18-3-6-21-22(13-18)33-16-32-21/h1-6,9,13H,7-8,10-12,14-16H2,(H,27,31)
InChIKeyKYUOSUZQEBXVNC-UHFFFAOYSA-N
XLogP3.99
TPSA89.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.95
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(4-chlorophenyl)methyl]-3-[3-[1-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1,2,4-oxadiazol-5-yl]propanamide
CID 22581193
3-[3-[1-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1,2,4-oxadiazol-5-yl]-N-(4-methoxyphenyl)propanamide
CID 22581192
3-[3-[1-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1,2,4-oxadiazol-5-yl]-N-(3-fluoro-4-methylphenyl)propanamide
CID 46358218
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 18117951
N-(1,3-benzodioxol-5-ylmethyl)-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 17440928
3-[3-[1-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1,2,4-oxadiazol-5-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 46358224
N-[(2S)-butan-2-yl]-3-[3-[1-[(3-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1,2,4-oxadiazol-5-yl]propanamide
CID 92713675
3-[3-[1-[(3-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1,2,4-oxadiazol-5-yl]-N-(4-fluorophenyl)propanamide
CID 46358211
N-[(3-methoxyphenyl)methyl]-3-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propanamide
CID 22515116
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 18117971
3-(1,3-benzodioxol-5-yl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 53277941
N'-(1,3-benzodioxol-5-ylmethyl)-N-[(4-chlorophenyl)methyl]oxamide
CID 7769074

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[3-[1-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1,2,4-oxadiazol-5-yl]propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[3-[1-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1,2,4-oxadiazol-5-yl]propanamide (CID 46358243) is N-(1,3-benzodioxol-5-ylmethyl)-3-[3-[1-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1,2,4-oxadiazol-5-yl]propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-[3-[1-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1,2,4-oxadiazol-5-yl]propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-[3-[1-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1,2,4-oxadiazol-5-yl]propanamide is O=C(CCc1nc(C2=CCN(Cc3ccc(Cl)cc3)CC2)no1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-[3-[1-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1,2,4-oxadiazol-5-yl]propanamide?
The InChIKey is KYUOSUZQEBXVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O4/c26-20-4-1-17(2-5-20)15-30-11-9-19(10-12-30)25-28-24(34-29-25)8-7-23(31)27-14-18-3-6-21-22(13-18)33-16-32-21/h1-6,9,13H,7-8,10-12,14-16H2,(H,27,31).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-[3-[1-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1,2,4-oxadiazol-5-yl]propanamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-[3-[1-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1,2,4-oxadiazol-5-yl]propanamide has a molecular weight of 480.95 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-[3-[1-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1,2,4-oxadiazol-5-yl]propanamide is sourced from PubChem (CID 46358243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).