4-[4-[2-(oxolan-2-ylmethylsulfanyl)benzoyl]-1,4-diazepan-1-yl]benzonitrile

C24H27N3O2S — CID 55720990

IUPAC4-[4-[2-(oxolan-2-ylmethylsulfanyl)benzoyl]-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCN(C(=O)c3ccccc3SCC3CCCO3)CC2)cc1
InChIInChI=1S/C24H27N3O2S/c25-17-19-8-10-20(11-9-19)26-12-4-13-27(15-14-26)24(28)22-6-1-2-7-23(22)30-18-21-5-3-16-29-21/h1-2,6-11,21H,3-5,12-16,18H2
InChIKeyVMRVDAFBTJLDSO-UHFFFAOYSA-N
MW421.57 g/mol
LogP4.18
Rot. Bonds5

About 4-[4-[2-(oxolan-2-ylmethylsulfanyl)benzoyl]-1,4-diazepan-1-yl]benzonitrile

4-[4-[2-(oxolan-2-ylmethylsulfanyl)benzoyl]-1,4-diazepan-1-yl]benzonitrile (PubChem CID 55720990) has the molecular formula C24H27N3O2S and a molecular weight of 421.57 g/mol. Its IUPAC name is 4-[4-[2-(oxolan-2-ylmethylsulfanyl)benzoyl]-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[2-(oxolan-2-ylmethylsulfanyl)benzoyl]-1,4-diazepan-1-yl]benzonitrile
PubChem CID55720990
Molecular FormulaC24H27N3O2S
Molecular Weight421.57 g/mol
Exact Mass421.18
IUPAC Name4-[4-[2-(oxolan-2-ylmethylsulfanyl)benzoyl]-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCN(C(=O)c3ccccc3SCC3CCCO3)CC2)cc1
InChIInChI=1S/C24H27N3O2S/c25-17-19-8-10-20(11-9-19)26-12-4-13-27(15-14-26)24(28)22-6-1-2-7-23(22)30-18-21-5-3-16-29-21/h1-2,6-11,21H,3-5,12-16,18H2
InChIKeyVMRVDAFBTJLDSO-UHFFFAOYSA-N
XLogP4.18
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(azepan-1-yl)phenyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide
CID 9328245
4-[4-(2-iodobenzoyl)-1,4-diazepan-1-yl]benzonitrile
CID 55715908
[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate
CID 55405518
1-[2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoyl]-N-phenylpiperidine-4-carboxamide
CID 32913637
(3,4-dichlorophenyl)-[1-[2-(oxolan-2-ylmethylsulfanyl)benzoyl]piperidin-4-yl]methanone
CID 55956771
(4-methoxyphenyl)-[1-[2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoyl]piperidin-4-yl]methanone
CID 33183550
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-[2-(oxolan-2-ylmethylsulfanyl)phenyl]methanone
CID 46523810
[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]-[2-(oxolan-2-ylmethylsulfanyl)phenyl]methanone
CID 55814155
[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate
CID 55425589
4-[4-(6,7,8,9-tetrahydro-5H-carbazole-1-carbonyl)-1,4-diazepan-1-yl]benzonitrile
CID 55720896
2-[2-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]sulfanylbenzonitrile
CID 55918529
N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide
CID 9291506

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(oxolan-2-ylmethylsulfanyl)benzoyl]-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 4-[4-[2-(oxolan-2-ylmethylsulfanyl)benzoyl]-1,4-diazepan-1-yl]benzonitrile (CID 55720990) is 4-[4-[2-(oxolan-2-ylmethylsulfanyl)benzoyl]-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[2-(oxolan-2-ylmethylsulfanyl)benzoyl]-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[2-(oxolan-2-ylmethylsulfanyl)benzoyl]-1,4-diazepan-1-yl]benzonitrile is N#Cc1ccc(N2CCCN(C(=O)c3ccccc3SCC3CCCO3)CC2)cc1.
What is the InChIKey of 4-[4-[2-(oxolan-2-ylmethylsulfanyl)benzoyl]-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is VMRVDAFBTJLDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2S/c25-17-19-8-10-20(11-9-19)26-12-4-13-27(15-14-26)24(28)22-6-1-2-7-23(22)30-18-21-5-3-16-29-21/h1-2,6-11,21H,3-5,12-16,18H2.
What are the key properties of 4-[4-[2-(oxolan-2-ylmethylsulfanyl)benzoyl]-1,4-diazepan-1-yl]benzonitrile?
4-[4-[2-(oxolan-2-ylmethylsulfanyl)benzoyl]-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 421.57 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(oxolan-2-ylmethylsulfanyl)benzoyl]-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 55720990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).