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

C25H33N3O2S — CID 24855952

IUPAC(4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-(3-methyl-4-methylsulfanylphenoxy)phenyl]methanone
SMILESCNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccc(SC)c(C)c1
InChIInChI=1S/C25H33N3O2S/c1-18-15-22(8-10-24(18)31-3)30-23-9-5-19(16-20(23)17-26-2)25(29)28-12-4-11-27(13-14-28)21-6-7-21/h5,8-10,15-16,21,26H,4,6-7,11-14,17H2,1-3H3
InChIKeyHASNZFFRDSPBMJ-UHFFFAOYSA-N
MW439.63 g/mol
LogP4.54
Rot. Bonds7

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

(4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-(3-methyl-4-methylsulfanylphenoxy)phenyl]methanone (PubChem CID 24855952) has the molecular formula C25H33N3O2S and a molecular weight of 439.63 g/mol. Its IUPAC name is (4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-(3-methyl-4-methylsulfanylphenoxy)phenyl]methanone.

Molecular Properties

Compound Name(4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-(3-methyl-4-methylsulfanylphenoxy)phenyl]methanone
PubChem CID24855952
Molecular FormulaC25H33N3O2S
Molecular Weight439.63 g/mol
Exact Mass439.23
IUPAC Name(4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-(3-methyl-4-methylsulfanylphenoxy)phenyl]methanone
SMILESCNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccc(SC)c(C)c1
InChIInChI=1S/C25H33N3O2S/c1-18-15-22(8-10-24(18)31-3)30-23-9-5-19(16-20(23)17-26-2)25(29)28-12-4-11-27(13-14-28)21-6-7-21/h5,8-10,15-16,21,26H,4,6-7,11-14,17H2,1-3H3
InChIKeyHASNZFFRDSPBMJ-UHFFFAOYSA-N
XLogP4.54
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.63
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-(3-methyl-4-methylsulfanylphenoxy)phenyl]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-(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)-[3-(methylaminomethyl)-4-[4-(trifluoromethylsulfanyl)phenoxy]phenyl]methanone
CID 24856015
2-[4-(4-Cyclopropyl-1,4-diazepane-1-carbonyl)-2-(methylaminomethyl)phenoxy]benzonitrile
CID 24856047
Histamine H3 antagonist-1
CID 24856048
[3-(Methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone
CID 24856107
(4-Cyclopropyl-1,4-diazepan-1-yl)-[4-(2-fluorophenoxy)-3-(methylaminomethyl)phenyl]methanone
CID 24856108

Frequently Asked Questions

What is the IUPAC name of (4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-(3-methyl-4-methylsulfanylphenoxy)phenyl]methanone?
The IUPAC name of (4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-(3-methyl-4-methylsulfanylphenoxy)phenyl]methanone (CID 24855952) is (4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-(3-methyl-4-methylsulfanylphenoxy)phenyl]methanone.
What is the SMILES notation for (4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-(3-methyl-4-methylsulfanylphenoxy)phenyl]methanone?
The canonical SMILES for (4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-(3-methyl-4-methylsulfanylphenoxy)phenyl]methanone is CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccc(SC)c(C)c1.
What is the InChIKey of (4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-(3-methyl-4-methylsulfanylphenoxy)phenyl]methanone?
The InChIKey is HASNZFFRDSPBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O2S/c1-18-15-22(8-10-24(18)31-3)30-23-9-5-19(16-20(23)17-26-2)25(29)28-12-4-11-27(13-14-28)21-6-7-21/h5,8-10,15-16,21,26H,4,6-7,11-14,17H2,1-3H3.
What are the key properties of (4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-(3-methyl-4-methylsulfanylphenoxy)phenyl]methanone?
(4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-(3-methyl-4-methylsulfanylphenoxy)phenyl]methanone has a molecular weight of 439.63 g/mol, XLogP of 4.54, 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-(3-methyl-4-methylsulfanylphenoxy)phenyl]methanone is sourced from PubChem (CID 24855952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).