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

C21H27ClN4O2 — CID 92713675

IUPACN-[(2S)-butan-2-yl]-3-[3-[1-[(3-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1,2,4-oxadiazol-5-yl]propanamide
SMILESCC[C@H](C)NC(=O)CCc1nc(C2=CCN(Cc3cccc(Cl)c3)CC2)no1
InChIInChI=1S/C21H27ClN4O2/c1-3-15(2)23-19(27)7-8-20-24-21(25-28-20)17-9-11-26(12-10-17)14-16-5-4-6-18(22)13-16/h4-6,9,13,15H,3,7-8,10-12,14H2,1-2H3,(H,23,27)/t15-/m0/s1
InChIKeyWLKJHHMTEREKIH-HNNXBMFYSA-N
MW402.93 g/mol
LogP3.86
Rot. Bonds8

About 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

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 (PubChem CID 92713675) has the molecular formula C21H27ClN4O2 and a molecular weight of 402.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-3-[3-[1-[(3-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1,2,4-oxadiazol-5-yl]propanamide
PubChem CID92713675
Molecular FormulaC21H27ClN4O2
Molecular Weight402.93 g/mol
Exact Mass402.18
IUPAC NameN-[(2S)-butan-2-yl]-3-[3-[1-[(3-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1,2,4-oxadiazol-5-yl]propanamide
SMILESCC[C@H](C)NC(=O)CCc1nc(C2=CCN(Cc3cccc(Cl)c3)CC2)no1
InChIInChI=1S/C21H27ClN4O2/c1-3-15(2)23-19(27)7-8-20-24-21(25-28-20)17-9-11-26(12-10-17)14-16-5-4-6-18(22)13-16/h4-6,9,13,15H,3,7-8,10-12,14H2,1-2H3,(H,23,27)/t15-/m0/s1
InChIKeyWLKJHHMTEREKIH-HNNXBMFYSA-N
XLogP3.86
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.93
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H](C)NC(=O)CCc1nc(C2=CCN(Cc3cccc(Cl)c3)CC2)no1.
What is the InChIKey of 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?
The InChIKey is WLKJHHMTEREKIH-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H27ClN4O2/c1-3-15(2)23-19(27)7-8-20-24-21(25-28-20)17-9-11-26(12-10-17)14-16-5-4-6-18(22)13-16/h4-6,9,13,15H,3,7-8,10-12,14H2,1-2H3,(H,23,27)/t15-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 402.93 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 92713675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).