1-(4-acetyl-1,4-diazepan-1-yl)-2-(3,4-dihydro-2H-thiochromen-6-yl)ethanone

C18H24N2O2S — CID 110805699

IUPAC1-(4-acetyl-1,4-diazepan-1-yl)-2-(3,4-dihydro-2H-thiochromen-6-yl)ethanone
SMILESCC(=O)N1CCCN(C(=O)Cc2ccc3c(c2)CCCS3)CC1
InChIInChI=1S/C18H24N2O2S/c1-14(21)19-7-3-8-20(10-9-19)18(22)13-15-5-6-17-16(12-15)4-2-11-23-17/h5-6,12H,2-4,7-11,13H2,1H3
InChIKeyVTWYCDROTYNWNH-UHFFFAOYSA-N
MW332.47 g/mol
LogP2.35
Rot. Bonds2

About 1-(4-acetyl-1,4-diazepan-1-yl)-2-(3,4-dihydro-2H-thiochromen-6-yl)ethanone

1-(4-acetyl-1,4-diazepan-1-yl)-2-(3,4-dihydro-2H-thiochromen-6-yl)ethanone (PubChem CID 110805699) has the molecular formula C18H24N2O2S and a molecular weight of 332.47 g/mol. Its IUPAC name is 1-(4-acetyl-1,4-diazepan-1-yl)-2-(3,4-dihydro-2H-thiochromen-6-yl)ethanone.

Molecular Properties

Compound Name1-(4-acetyl-1,4-diazepan-1-yl)-2-(3,4-dihydro-2H-thiochromen-6-yl)ethanone
PubChem CID110805699
Molecular FormulaC18H24N2O2S
Molecular Weight332.47 g/mol
Exact Mass332.16
IUPAC Name1-(4-acetyl-1,4-diazepan-1-yl)-2-(3,4-dihydro-2H-thiochromen-6-yl)ethanone
SMILESCC(=O)N1CCCN(C(=O)Cc2ccc3c(c2)CCCS3)CC1
InChIInChI=1S/C18H24N2O2S/c1-14(21)19-7-3-8-20(10-9-19)18(22)13-15-5-6-17-16(12-15)4-2-11-23-17/h5-6,12H,2-4,7-11,13H2,1H3
InChIKeyVTWYCDROTYNWNH-UHFFFAOYSA-N
XLogP2.35
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(4-acetyl-1,4-diazepan-1-yl)-2-(3,4-dihydro-2H-thiochromen-6-yl)ethanone 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-[2-(3,4-dihydro-2H-thiochromen-6-yl)acetyl]-1,4-diazepan-1-yl]butan-1-one
CID 110806174
1-[4-[2-(3,4-dihydro-2H-thiochromen-6-yl)acetyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 110804073
2-(3,4-dihydro-2H-thiochromen-6-yl)-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]ethanone
CID 110815708
1-[4-(3,4-dihydro-2H-thiochromene-6-carbonyl)piperazin-1-yl]ethanone
CID 110766649
ethyl 2-(3,4-dihydro-2H-thiochromen-6-yl)acetate
CID 116932100
1-(4-acetyl-1,4-diazepan-1-yl)-2-(3,4-dichlorophenyl)ethanone
CID 134061564
1-[4-(3,4-dihydro-2H-thiochromene-6-carbonyl)-1,4-diazepan-1-yl]pentan-1-one
CID 110806760
1-(4-acetyl-1,4-diazepan-1-yl)-2-naphthalen-2-ylethanone
CID 134061666
2-(3,4-dihydro-2H-thiochromen-6-yl)-N',N'-dimethylacetohydrazide
CID 116847499
1-(4-acetyl-1,4-diazepan-1-yl)-2-phenylethanone
CID 44603156
2-(3,4-dihydro-2H-thiochromen-6-ylmethyl)prop-2-enoic acid
CID 116866278
ethyl 4-(3,4-dihydro-2H-thiochromene-6-carbonyl)-1,4-diazepane-1-carboxylate
CID 110809068

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-1,4-diazepan-1-yl)-2-(3,4-dihydro-2H-thiochromen-6-yl)ethanone?
The IUPAC name of 1-(4-acetyl-1,4-diazepan-1-yl)-2-(3,4-dihydro-2H-thiochromen-6-yl)ethanone (CID 110805699) is 1-(4-acetyl-1,4-diazepan-1-yl)-2-(3,4-dihydro-2H-thiochromen-6-yl)ethanone.
What is the SMILES notation for 1-(4-acetyl-1,4-diazepan-1-yl)-2-(3,4-dihydro-2H-thiochromen-6-yl)ethanone?
The canonical SMILES for 1-(4-acetyl-1,4-diazepan-1-yl)-2-(3,4-dihydro-2H-thiochromen-6-yl)ethanone is CC(=O)N1CCCN(C(=O)Cc2ccc3c(c2)CCCS3)CC1.
What is the InChIKey of 1-(4-acetyl-1,4-diazepan-1-yl)-2-(3,4-dihydro-2H-thiochromen-6-yl)ethanone?
The InChIKey is VTWYCDROTYNWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2S/c1-14(21)19-7-3-8-20(10-9-19)18(22)13-15-5-6-17-16(12-15)4-2-11-23-17/h5-6,12H,2-4,7-11,13H2,1H3.
What are the key properties of 1-(4-acetyl-1,4-diazepan-1-yl)-2-(3,4-dihydro-2H-thiochromen-6-yl)ethanone?
1-(4-acetyl-1,4-diazepan-1-yl)-2-(3,4-dihydro-2H-thiochromen-6-yl)ethanone has a molecular weight of 332.47 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-1,4-diazepan-1-yl)-2-(3,4-dihydro-2H-thiochromen-6-yl)ethanone is sourced from PubChem (CID 110805699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).