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

C24H31N3O2S — CID 24855953

IUPAC(4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]methanone
SMILESCNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccc(SC)cc1
InChIInChI=1S/C24H31N3O2S/c1-25-17-19-16-18(4-11-23(19)29-21-7-9-22(30-2)10-8-21)24(28)27-13-3-12-26(14-15-27)20-5-6-20/h4,7-11,16,20,25H,3,5-6,12-15,17H2,1-2H3
InChIKeyDGRXLTADUFHHBN-UHFFFAOYSA-N
MW425.60 g/mol
LogP4.23
Rot. Bonds7

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

(4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]methanone (PubChem CID 24855953) has the molecular formula C24H31N3O2S and a molecular weight of 425.60 g/mol. Its IUPAC name is (4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]methanone.

Molecular Properties

Compound Name(4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]methanone
PubChem CID24855953
Molecular FormulaC24H31N3O2S
Molecular Weight425.60 g/mol
Exact Mass425.21
IUPAC Name(4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]methanone
SMILESCNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccc(SC)cc1
InChIInChI=1S/C24H31N3O2S/c1-25-17-19-16-18(4-11-23(19)29-21-7-9-22(30-2)10-8-21)24(28)27-13-3-12-26(14-15-27)20-5-6-20/h4,7-11,16,20,25H,3,5-6,12-15,17H2,1-2H3
InChIKeyDGRXLTADUFHHBN-UHFFFAOYSA-N
XLogP4.23
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.60
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(3-Chloro-4-fluorophenoxy)-3-(methylaminomethyl)phenyl]-(4-cyclopropyl-1,4-diazepan-1-yl)methanone
CID 24855979
[4-(4-Chloro-2-fluorophenoxy)-3-(methylaminomethyl)phenyl]-(4-cyclopropyl-1,4-diazepan-1-yl)methanone
CID 24855980
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

Frequently Asked Questions

What is the IUPAC name of (4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]methanone?
The IUPAC name of (4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]methanone (CID 24855953) is (4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]methanone.
What is the SMILES notation for (4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]methanone?
The canonical SMILES for (4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]methanone is CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccc(SC)cc1.
What is the InChIKey of (4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]methanone?
The InChIKey is DGRXLTADUFHHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2S/c1-25-17-19-16-18(4-11-23(19)29-21-7-9-22(30-2)10-8-21)24(28)27-13-3-12-26(14-15-27)20-5-6-20/h4,7-11,16,20,25H,3,5-6,12-15,17H2,1-2H3.
What are the key properties of (4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]methanone?
(4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]methanone has a molecular weight of 425.60 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]methanone is sourced from PubChem (CID 24855953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).