[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone

C24H33N3O2S — CID 24856107

IUPAC[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone
SMILESCNCc1cc(C(=O)N2CCCN(C(C)C)CC2)ccc1Oc1ccc(SC)cc1
InChIInChI=1S/C24H33N3O2S/c1-18(2)26-12-5-13-27(15-14-26)24(28)19-6-11-23(20(16-19)17-25-3)29-21-7-9-22(30-4)10-8-21/h6-11,16,18,25H,5,12-15,17H2,1-4H3
InChIKeyFSAUBGQRVAOUAE-UHFFFAOYSA-N
MW427.61 g/mol
LogP4.48
Rot. Bonds7

About [3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone

[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone (PubChem CID 24856107) has the molecular formula C24H33N3O2S and a molecular weight of 427.61 g/mol. Its IUPAC name is [3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone
PubChem CID24856107
Molecular FormulaC24H33N3O2S
Molecular Weight427.61 g/mol
Exact Mass427.23
IUPAC Name[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone
SMILESCNCc1cc(C(=O)N2CCCN(C(C)C)CC2)ccc1Oc1ccc(SC)cc1
InChIInChI=1S/C24H33N3O2S/c1-18(2)26-12-5-13-27(15-14-26)24(28)19-6-11-23(20(16-19)17-25-3)29-21-7-9-22(30-4)10-8-21/h6-11,16,18,25H,5,12-15,17H2,1-4H3
InChIKeyFSAUBGQRVAOUAE-UHFFFAOYSA-N
XLogP4.48
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.61
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone with MolForge

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Related Compounds

(4-Cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-[4-(trifluoromethyl)phenoxy]phenyl]methanone
CID 24855886
(4-Cyclopropyl-1,4-diazepan-1-yl)-[4-(3-fluorophenoxy)-3-(methylaminomethyl)phenyl]methanone
CID 24855918
(4-Cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-phenoxyphenyl]methanone
CID 24855949
(4-Cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-(3-methyl-4-methylsulfanylphenoxy)phenyl]methanone
CID 24855952
(4-Cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]methanone
CID 24855953
4-[4-(4-Cyclopropyl-1,4-diazepane-1-carbonyl)-2-(methylaminomethyl)phenoxy]benzonitrile
CID 24855981
3-[4-(4-Cyclopropyl-1,4-diazepane-1-carbonyl)-2-(methylaminomethyl)phenoxy]benzonitrile
CID 24856010
(4-Cyclopropyl-1,4-diazepan-1-yl)-[4-(4-fluorophenoxy)-3-(methylaminomethyl)phenyl]methanone
CID 24856012
(4-Cyclopropyl-1,4-diazepan-1-yl)-[4-(3-methoxyphenoxy)-3-(methylaminomethyl)phenyl]methanone
CID 24856014
(4-Cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-[4-(trifluoromethylsulfanyl)phenoxy]phenyl]methanone
CID 24856015
(4-Cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-[2-(trifluoromethoxy)phenoxy]phenyl]methanone
CID 24856046
2-[4-(4-Cyclopropyl-1,4-diazepane-1-carbonyl)-2-(methylaminomethyl)phenoxy]benzonitrile
CID 24856047

Frequently Asked Questions

What is the IUPAC name of [3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone (CID 24856107) is [3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone is CNCc1cc(C(=O)N2CCCN(C(C)C)CC2)ccc1Oc1ccc(SC)cc1.
What is the InChIKey of [3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone?
The InChIKey is FSAUBGQRVAOUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O2S/c1-18(2)26-12-5-13-27(15-14-26)24(28)19-6-11-23(20(16-19)17-25-3)29-21-7-9-22(30-4)10-8-21/h6-11,16,18,25H,5,12-15,17H2,1-4H3.
What are the key properties of [3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone?
[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone has a molecular weight of 427.61 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 24856107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).