(3-methylthiophen-2-yl)-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride

C20H23ClN4O2S — CID 146061262

IUPAC(3-methylthiophen-2-yl)-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride
SMILESCc1ccsc1C(=O)N1CCCN(Cc2noc(-c3ccccc3)n2)CC1.Cl
InChIInChI=1S/C20H22N4O2S.ClH/c1-15-8-13-27-18(15)20(25)24-10-5-9-23(11-12-24)14-17-21-19(26-22-17)16-6-3-2-4-7-16;/h2-4,6-8,13H,5,9-12,14H2,1H3;1H
InChIKeySSJIATKNDZIWSP-UHFFFAOYSA-N
MW418.95 g/mol
LogP3.88
Rot. Bonds4

About (3-methylthiophen-2-yl)-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride

(3-methylthiophen-2-yl)-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride (PubChem CID 146061262) has the molecular formula C20H23ClN4O2S and a molecular weight of 418.95 g/mol. Its IUPAC name is (3-methylthiophen-2-yl)-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(3-methylthiophen-2-yl)-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride
PubChem CID146061262
Molecular FormulaC20H23ClN4O2S
Molecular Weight418.95 g/mol
Exact Mass418.12
IUPAC Name(3-methylthiophen-2-yl)-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride
SMILESCc1ccsc1C(=O)N1CCCN(Cc2noc(-c3ccccc3)n2)CC1.Cl
InChIInChI=1S/C20H22N4O2S.ClH/c1-15-8-13-27-18(15)20(25)24-10-5-9-23(11-12-24)14-17-21-19(26-22-17)16-6-3-2-4-7-16;/h2-4,6-8,13H,5,9-12,14H2,1H3;1H
InChIKeySSJIATKNDZIWSP-UHFFFAOYSA-N
XLogP3.88
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.95
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-methylphenyl)-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride
CID 146061253
(3-methylthiophen-2-yl)-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 30214352
[2-methyl-1-oxo-1-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]propan-2-yl]urea
CID 23760732
3-[[4-[(4-ethylphenyl)methyl]-1,4-diazepan-1-yl]methyl]-5-phenyl-1,2,4-oxadiazole
CID 4685200
[4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(3-methylthiophen-2-yl)methanone
CID 138806075
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 51177009
[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 4665209
2-[2-chloro-5-(trifluoromethyl)phenyl]-1-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 3436857
(3-methylthiophen-2-yl)-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone
CID 43065073
(3-methylthiophen-2-yl)-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 91946382
[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 31594710
4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-sulfamoylphenyl)-1,4-diazepane-1-carbothioamide
CID 74227735

Frequently Asked Questions

What is the IUPAC name of (3-methylthiophen-2-yl)-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride?
The IUPAC name of (3-methylthiophen-2-yl)-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride (CID 146061262) is (3-methylthiophen-2-yl)-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride.
What is the SMILES notation for (3-methylthiophen-2-yl)-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride?
The canonical SMILES for (3-methylthiophen-2-yl)-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride is Cc1ccsc1C(=O)N1CCCN(Cc2noc(-c3ccccc3)n2)CC1.Cl.
What is the InChIKey of (3-methylthiophen-2-yl)-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride?
The InChIKey is SSJIATKNDZIWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S.ClH/c1-15-8-13-27-18(15)20(25)24-10-5-9-23(11-12-24)14-17-21-19(26-22-17)16-6-3-2-4-7-16;/h2-4,6-8,13H,5,9-12,14H2,1H3;1H.
What are the key properties of (3-methylthiophen-2-yl)-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride?
(3-methylthiophen-2-yl)-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride has a molecular weight of 418.95 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylthiophen-2-yl)-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride is sourced from PubChem (CID 146061262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).