(4-methyl-1,4-diazepan-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone

C20H24N2OS — CID 112791425

IUPAC(4-methyl-1,4-diazepan-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone
SMILESCN1CCCN(C(=O)c2ccc(CSc3ccccc3)cc2)CC1
InChIInChI=1S/C20H24N2OS/c1-21-12-5-13-22(15-14-21)20(23)18-10-8-17(9-11-18)16-24-19-6-3-2-4-7-19/h2-4,6-11H,5,12-16H2,1H3
InChIKeyWGVXMNZYBLPSMT-UHFFFAOYSA-N
MW340.49 g/mol
LogP3.76
Rot. Bonds4

About (4-methyl-1,4-diazepan-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone

(4-methyl-1,4-diazepan-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone (PubChem CID 112791425) has the molecular formula C20H24N2OS and a molecular weight of 340.49 g/mol. Its IUPAC name is (4-methyl-1,4-diazepan-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone.

Molecular Properties

Compound Name(4-methyl-1,4-diazepan-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone
PubChem CID112791425
Molecular FormulaC20H24N2OS
Molecular Weight340.49 g/mol
Exact Mass340.16
IUPAC Name(4-methyl-1,4-diazepan-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone
SMILESCN1CCCN(C(=O)c2ccc(CSc3ccccc3)cc2)CC1
InChIInChI=1S/C20H24N2OS/c1-21-12-5-13-22(15-14-21)20(23)18-10-8-17(9-11-18)16-24-19-6-3-2-4-7-19/h2-4,6-11H,5,12-16H2,1H3
InChIKeyWGVXMNZYBLPSMT-UHFFFAOYSA-N
XLogP3.76
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-methylpiperazin-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone
CID 3692173
phenyl-[4-[4-(phenylsulfanylmethyl)benzoyl]piperazin-1-yl]methanone
CID 112792143
(4-methylpiperidin-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone
CID 17312948
1,4-diazepan-1-yl-[4-(phenylsulfanylmethyl)phenyl]methanone;hydrochloride
CID 119418401
2-[1-[4-(phenylsulfanylmethyl)benzoyl]piperidin-4-yl]acetic acid
CID 119178245
[4-(1-aminoethyl)piperidin-1-yl]-[4-(phenylsulfanylmethyl)phenyl]methanone;hydrochloride
CID 119520631
(4-benzhydrylpiperazin-1-yl)-[4-[(4-methylphenyl)sulfanylmethyl]phenyl]methanone
CID 4666883
(2,6-dimethylmorpholin-4-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone
CID 112759878
3-methyl-1-[4-(phenylsulfanylmethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 119256669
6-[4-(phenylsulfanylmethyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174894
(4-iodophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 60628706
(4-amino-3,3-dimethylpiperidin-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone
CID 120815271

Frequently Asked Questions

What is the IUPAC name of (4-methyl-1,4-diazepan-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone?
The IUPAC name of (4-methyl-1,4-diazepan-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone (CID 112791425) is (4-methyl-1,4-diazepan-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone.
What is the SMILES notation for (4-methyl-1,4-diazepan-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone?
The canonical SMILES for (4-methyl-1,4-diazepan-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone is CN1CCCN(C(=O)c2ccc(CSc3ccccc3)cc2)CC1.
What is the InChIKey of (4-methyl-1,4-diazepan-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone?
The InChIKey is WGVXMNZYBLPSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2OS/c1-21-12-5-13-22(15-14-21)20(23)18-10-8-17(9-11-18)16-24-19-6-3-2-4-7-19/h2-4,6-11H,5,12-16H2,1H3.
What are the key properties of (4-methyl-1,4-diazepan-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone?
(4-methyl-1,4-diazepan-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone has a molecular weight of 340.49 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1,4-diazepan-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone is sourced from PubChem (CID 112791425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).