N-[5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]benzamide;hydrochloride

C20H23ClN4O2S — CID 18700007

IUPACN-[5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]benzamide;hydrochloride
SMILESCl.O=C(Nc1nnc(-c2ccc(CN3CCCCCC3)s2)o1)c1ccccc1
InChIInChI=1S/C20H22N4O2S.ClH/c25-18(15-8-4-3-5-9-15)21-20-23-22-19(26-20)17-11-10-16(27-17)14-24-12-6-1-2-7-13-24;/h3-5,8-11H,1-2,6-7,12-14H2,(H,21,23,25);1H
InChIKeyQCZRSLYHMSIBEK-UHFFFAOYSA-N
MW418.95 g/mol
LogP4.85
Rot. Bonds5

About N-[5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]benzamide;hydrochloride

N-[5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]benzamide;hydrochloride (PubChem CID 18700007) has the molecular formula C20H23ClN4O2S and a molecular weight of 418.95 g/mol. Its IUPAC name is N-[5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]benzamide;hydrochloride.

Molecular Properties

Compound NameN-[5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]benzamide;hydrochloride
PubChem CID18700007
Molecular FormulaC20H23ClN4O2S
Molecular Weight418.95 g/mol
Exact Mass418.12
IUPAC NameN-[5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]benzamide;hydrochloride
SMILESCl.O=C(Nc1nnc(-c2ccc(CN3CCCCCC3)s2)o1)c1ccccc1
InChIInChI=1S/C20H22N4O2S.ClH/c25-18(15-8-4-3-5-9-15)21-20-23-22-19(26-20)17-11-10-16(27-17)14-24-12-6-1-2-7-13-24;/h3-5,8-11H,1-2,6-7,12-14H2,(H,21,23,25);1H
InChIKeyQCZRSLYHMSIBEK-UHFFFAOYSA-N
XLogP4.85
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.95
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-thiadiazol-5-yl]benzamide
CID 18699995
N-[5-(5-iodothiophen-2-yl)-1,3,4-oxadiazol-2-yl]benzamide
CID 129134908
N-[3-oxo-7-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1,2-dihydroinden-4-yl]benzamide
CID 148771618
N-[5-(5-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 2057813
[5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]methyl benzoate
CID 54480882
1-[(5-pyridin-2-ylthiophen-2-yl)methyl]azepane
CID 18700032
N-[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]-3-fluorobenzamide
CID 42110849
N-[5-(5-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]-4-[(2S)-2-ethylpiperidin-1-yl]sulfonylbenzamide
CID 2159037
N-[5-(5-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide
CID 2159031
N-[4,5-dimethyl-3-(piperidin-1-ylmethyl)thiophen-2-yl]benzamide
CID 5158950
N-[5-(5-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 2104560
5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazole
CID 18699996

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]benzamide;hydrochloride?
The IUPAC name of N-[5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]benzamide;hydrochloride (CID 18700007) is N-[5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]benzamide;hydrochloride.
What is the SMILES notation for N-[5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]benzamide;hydrochloride?
The canonical SMILES for N-[5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]benzamide;hydrochloride is Cl.O=C(Nc1nnc(-c2ccc(CN3CCCCCC3)s2)o1)c1ccccc1.
What is the InChIKey of N-[5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]benzamide;hydrochloride?
The InChIKey is QCZRSLYHMSIBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S.ClH/c25-18(15-8-4-3-5-9-15)21-20-23-22-19(26-20)17-11-10-16(27-17)14-24-12-6-1-2-7-13-24;/h3-5,8-11H,1-2,6-7,12-14H2,(H,21,23,25);1H.
What are the key properties of N-[5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]benzamide;hydrochloride?
N-[5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]benzamide;hydrochloride has a molecular weight of 418.95 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,3,4-oxadiazol-2-yl]benzamide;hydrochloride is sourced from PubChem (CID 18700007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).