3-(3,5-dichlorophenyl)sulfanyl-5-(phenylmethoxymethyl)-2-propan-2-yl-4-prop-2-enyl-1,7-dihydro-1,4-diazepine

C25H28Cl2N2OS — CID 142824532

IUPAC3-(3,5-dichlorophenyl)sulfanyl-5-(phenylmethoxymethyl)-2-propan-2-yl-4-prop-2-enyl-1,7-dihydro-1,4-diazepine
SMILESC=CCN1C(COCc2ccccc2)=CCNC(C(C)C)=C1Sc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C25H28Cl2N2OS/c1-4-12-29-22(17-30-16-19-8-6-5-7-9-19)10-11-28-24(18(2)3)25(29)31-23-14-20(26)13-21(27)15-23/h4-10,13-15,18,28H,1,11-12,16-17H2,2-3H3
InChIKeySKGMGMPFAIMILO-UHFFFAOYSA-N
MW475.49 g/mol
LogP7.10
Rot. Bonds9

About 3-(3,5-dichlorophenyl)sulfanyl-5-(phenylmethoxymethyl)-2-propan-2-yl-4-prop-2-enyl-1,7-dihydro-1,4-diazepine

3-(3,5-dichlorophenyl)sulfanyl-5-(phenylmethoxymethyl)-2-propan-2-yl-4-prop-2-enyl-1,7-dihydro-1,4-diazepine (PubChem CID 142824532) has the molecular formula C25H28Cl2N2OS and a molecular weight of 475.49 g/mol. Its IUPAC name is 3-(3,5-dichlorophenyl)sulfanyl-5-(phenylmethoxymethyl)-2-propan-2-yl-4-prop-2-enyl-1,7-dihydro-1,4-diazepine.

Molecular Properties

Compound Name3-(3,5-dichlorophenyl)sulfanyl-5-(phenylmethoxymethyl)-2-propan-2-yl-4-prop-2-enyl-1,7-dihydro-1,4-diazepine
PubChem CID142824532
Molecular FormulaC25H28Cl2N2OS
Molecular Weight475.49 g/mol
Exact Mass474.13
IUPAC Name3-(3,5-dichlorophenyl)sulfanyl-5-(phenylmethoxymethyl)-2-propan-2-yl-4-prop-2-enyl-1,7-dihydro-1,4-diazepine
SMILESC=CCN1C(COCc2ccccc2)=CCNC(C(C)C)=C1Sc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C25H28Cl2N2OS/c1-4-12-29-22(17-30-16-19-8-6-5-7-9-19)10-11-28-24(18(2)3)25(29)31-23-14-20(26)13-21(27)15-23/h4-10,13-15,18,28H,1,11-12,16-17H2,2-3H3
InChIKeySKGMGMPFAIMILO-UHFFFAOYSA-N
XLogP7.10
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.49
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-(3,5-dichlorophenyl)sulfanyl-5-(phenylmethoxymethyl)-2-propan-2-yl-4-prop-2-enyl-1,7-dihydro-1,4-diazepine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichlorophenyl)sulfanyl-5-(phenylmethoxymethyl)-2-propan-2-yl-4-prop-2-enyl-1,7-dihydro-1,4-diazepine?
The IUPAC name of 3-(3,5-dichlorophenyl)sulfanyl-5-(phenylmethoxymethyl)-2-propan-2-yl-4-prop-2-enyl-1,7-dihydro-1,4-diazepine (CID 142824532) is 3-(3,5-dichlorophenyl)sulfanyl-5-(phenylmethoxymethyl)-2-propan-2-yl-4-prop-2-enyl-1,7-dihydro-1,4-diazepine.
What is the SMILES notation for 3-(3,5-dichlorophenyl)sulfanyl-5-(phenylmethoxymethyl)-2-propan-2-yl-4-prop-2-enyl-1,7-dihydro-1,4-diazepine?
The canonical SMILES for 3-(3,5-dichlorophenyl)sulfanyl-5-(phenylmethoxymethyl)-2-propan-2-yl-4-prop-2-enyl-1,7-dihydro-1,4-diazepine is C=CCN1C(COCc2ccccc2)=CCNC(C(C)C)=C1Sc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 3-(3,5-dichlorophenyl)sulfanyl-5-(phenylmethoxymethyl)-2-propan-2-yl-4-prop-2-enyl-1,7-dihydro-1,4-diazepine?
The InChIKey is SKGMGMPFAIMILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2N2OS/c1-4-12-29-22(17-30-16-19-8-6-5-7-9-19)10-11-28-24(18(2)3)25(29)31-23-14-20(26)13-21(27)15-23/h4-10,13-15,18,28H,1,11-12,16-17H2,2-3H3.
What are the key properties of 3-(3,5-dichlorophenyl)sulfanyl-5-(phenylmethoxymethyl)-2-propan-2-yl-4-prop-2-enyl-1,7-dihydro-1,4-diazepine?
3-(3,5-dichlorophenyl)sulfanyl-5-(phenylmethoxymethyl)-2-propan-2-yl-4-prop-2-enyl-1,7-dihydro-1,4-diazepine has a molecular weight of 475.49 g/mol, XLogP of 7.10, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichlorophenyl)sulfanyl-5-(phenylmethoxymethyl)-2-propan-2-yl-4-prop-2-enyl-1,7-dihydro-1,4-diazepine is sourced from PubChem (CID 142824532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).