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

C22H27N5O2S — CID 86905384

IUPAC3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCc1ccc(-c2nnc(CCC(=O)N3CCCN(Cc4csc(C)n4)CC3)o2)cc1
InChIInChI=1S/C22H27N5O2S/c1-16-4-6-18(7-5-16)22-25-24-20(29-22)8-9-21(28)27-11-3-10-26(12-13-27)14-19-15-30-17(2)23-19/h4-7,15H,3,8-14H2,1-2H3
InChIKeyOGJOIZKBXQGWIR-UHFFFAOYSA-N
MW425.56 g/mol
LogP3.48
Rot. Bonds6

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

3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one (PubChem CID 86905384) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one
PubChem CID86905384
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC Name3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCc1ccc(-c2nnc(CCC(=O)N3CCCN(Cc4csc(C)n4)CC3)o2)cc1
InChIInChI=1S/C22H27N5O2S/c1-16-4-6-18(7-5-16)22-25-24-20(29-22)8-9-21(28)27-11-3-10-26(12-13-27)14-19-15-30-17(2)23-19/h4-7,15H,3,8-14H2,1-2H3
InChIKeyOGJOIZKBXQGWIR-UHFFFAOYSA-N
XLogP3.48
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propan-1-one
CID 9077346
1-[3-(4-ethyl-1,3-thiazol-2-yl)piperidin-1-yl]-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propan-1-one
CID 86946861
1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propan-1-one
CID 134051778
1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one
CID 38073005
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propan-1-one
CID 86924265
3-chloro-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 54875385
1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propan-1-one
CID 86905277
1-(azepan-1-yl)-3-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)propan-1-one
CID 110330551
3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]propan-1-one
CID 56521156
3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 30889557
3-(4-methylphenyl)-1-[4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 137342970
3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-1-piperidin-1-ylpropan-1-one
CID 110333957

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one (CID 86905384) is 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one is Cc1ccc(-c2nnc(CCC(=O)N3CCCN(Cc4csc(C)n4)CC3)o2)cc1.
What is the InChIKey of 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is OGJOIZKBXQGWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-16-4-6-18(7-5-16)22-25-24-20(29-22)8-9-21(28)27-11-3-10-26(12-13-27)14-19-15-30-17(2)23-19/h4-7,15H,3,8-14H2,1-2H3.
What are the key properties of 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one?
3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 425.56 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 86905384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).