1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one

C23H27N5O2 — CID 46471821

IUPAC1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
SMILESCc1ccc(CN2CCCN(C(=O)CCc3nc(-c4cccnc4)no3)CC2)cc1
InChIInChI=1S/C23H27N5O2/c1-18-5-7-19(8-6-18)17-27-12-3-13-28(15-14-27)22(29)10-9-21-25-23(26-30-21)20-4-2-11-24-16-20/h2,4-8,11,16H,3,9-10,12-15,17H2,1H3
InChIKeyHKVNHRSXHHAVKO-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.11
Rot. Bonds6

About 1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one

1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one (PubChem CID 46471821) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
PubChem CID46471821
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Name1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
SMILESCc1ccc(CN2CCCN(C(=O)CCc3nc(-c4cccnc4)no3)CC2)cc1
InChIInChI=1S/C23H27N5O2/c1-18-5-7-19(8-6-18)17-27-12-3-13-28(15-14-27)22(29)10-9-21-25-23(26-30-21)20-4-2-11-24-16-20/h2,4-8,11,16H,3,9-10,12-15,17H2,1H3
InChIKeyHKVNHRSXHHAVKO-UHFFFAOYSA-N
XLogP3.11
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one
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1-(4-benzyl-1,4-diazepan-1-yl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
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N-propan-2-yl-2-[4-[3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]piperazin-1-yl]acetamide
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1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 55929521
3-(4-methylphenyl)-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one
CID 16625869
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 55623124
1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 30898730
1-(2,2-dimethylmorpholin-4-yl)-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 86981275
1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 134042328
1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 53148661
1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 55622728
4-[3-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-oxopropyl]benzonitrile
CID 134042337

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one?
The IUPAC name of 1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one (CID 46471821) is 1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one.
What is the SMILES notation for 1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one?
The canonical SMILES for 1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one is Cc1ccc(CN2CCCN(C(=O)CCc3nc(-c4cccnc4)no3)CC2)cc1.
What is the InChIKey of 1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one?
The InChIKey is HKVNHRSXHHAVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-18-5-7-19(8-6-18)17-27-12-3-13-28(15-14-27)22(29)10-9-21-25-23(26-30-21)20-4-2-11-24-16-20/h2,4-8,11,16H,3,9-10,12-15,17H2,1H3.
What are the key properties of 1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one?
1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one has a molecular weight of 405.50 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one is sourced from PubChem (CID 46471821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).