1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylethanone

C20H28ClN3O3S — CID 55685393

IUPAC1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylethanone
SMILESO=C(CSCC(=O)N1CCCN(Cc2ccc(Cl)cc2)CC1)N1CCOCC1
InChIInChI=1S/C20H28ClN3O3S/c21-18-4-2-17(3-5-18)14-22-6-1-7-23(9-8-22)19(25)15-28-16-20(26)24-10-12-27-13-11-24/h2-5H,1,6-16H2
InChIKeyVMCLCHVFQOQPFD-UHFFFAOYSA-N
MW425.98 g/mol
LogP1.97
Rot. Bonds6

About 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylethanone

1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylethanone (PubChem CID 55685393) has the molecular formula C20H28ClN3O3S and a molecular weight of 425.98 g/mol. Its IUPAC name is 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylethanone
PubChem CID55685393
Molecular FormulaC20H28ClN3O3S
Molecular Weight425.98 g/mol
Exact Mass425.15
IUPAC Name1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylethanone
SMILESO=C(CSCC(=O)N1CCCN(Cc2ccc(Cl)cc2)CC1)N1CCOCC1
InChIInChI=1S/C20H28ClN3O3S/c21-18-4-2-17(3-5-18)14-22-6-1-7-23(9-8-22)19(25)15-28-16-20(26)24-10-12-27-13-11-24/h2-5H,1,6-16H2
InChIKeyVMCLCHVFQOQPFD-UHFFFAOYSA-N
XLogP1.97
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.98
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylethanone 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

1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylethanone
CID 55526899
2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethanone;dihydrochloride
CID 119838988
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-propylsulfanylethanone
CID 70736727
4-[[4-[2-(4-chlorophenyl)sulfanylacetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 34566236
[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 4535496
(4-chlorophenyl)-[4-(morpholin-4-ylmethyl)phenyl]methanone
CID 24724233
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(2-fluoro-5-morpholin-4-ylsulfonylphenyl)methanone
CID 55929411
1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-pyrrolidin-2-ylethanone
CID 119839004
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-cyclopentylethanone
CID 112764711
2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one;dihydrochloride
CID 119838966
1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride
CID 119839003
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-hydroxyphenyl)ethanone
CID 78806252

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylethanone?
The IUPAC name of 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylethanone (CID 55685393) is 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylethanone.
What is the SMILES notation for 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylethanone?
The canonical SMILES for 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylethanone is O=C(CSCC(=O)N1CCCN(Cc2ccc(Cl)cc2)CC1)N1CCOCC1.
What is the InChIKey of 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylethanone?
The InChIKey is VMCLCHVFQOQPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN3O3S/c21-18-4-2-17(3-5-18)14-22-6-1-7-23(9-8-22)19(25)15-28-16-20(26)24-10-12-27-13-11-24/h2-5H,1,6-16H2.
What are the key properties of 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylethanone?
1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylethanone has a molecular weight of 425.98 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylethanone is sourced from PubChem (CID 55685393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).