1-[4-[2-(3,4-dihydro-2H-thiochromen-6-yl)acetyl]-1,4-diazepan-1-yl]butan-1-one

C20H28N2O2S — CID 110806174

IUPAC1-[4-[2-(3,4-dihydro-2H-thiochromen-6-yl)acetyl]-1,4-diazepan-1-yl]butan-1-one
SMILESCCCC(=O)N1CCCN(C(=O)Cc2ccc3c(c2)CCCS3)CC1
InChIInChI=1S/C20H28N2O2S/c1-2-5-19(23)21-9-4-10-22(12-11-21)20(24)15-16-7-8-18-17(14-16)6-3-13-25-18/h7-8,14H,2-6,9-13,15H2,1H3
InChIKeyPFCKUUCERWHYAZ-UHFFFAOYSA-N
MW360.52 g/mol
LogP3.13
Rot. Bonds4

About 1-[4-[2-(3,4-dihydro-2H-thiochromen-6-yl)acetyl]-1,4-diazepan-1-yl]butan-1-one

1-[4-[2-(3,4-dihydro-2H-thiochromen-6-yl)acetyl]-1,4-diazepan-1-yl]butan-1-one (PubChem CID 110806174) has the molecular formula C20H28N2O2S and a molecular weight of 360.52 g/mol. Its IUPAC name is 1-[4-[2-(3,4-dihydro-2H-thiochromen-6-yl)acetyl]-1,4-diazepan-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-[2-(3,4-dihydro-2H-thiochromen-6-yl)acetyl]-1,4-diazepan-1-yl]butan-1-one
PubChem CID110806174
Molecular FormulaC20H28N2O2S
Molecular Weight360.52 g/mol
Exact Mass360.19
IUPAC Name1-[4-[2-(3,4-dihydro-2H-thiochromen-6-yl)acetyl]-1,4-diazepan-1-yl]butan-1-one
SMILESCCCC(=O)N1CCCN(C(=O)Cc2ccc3c(c2)CCCS3)CC1
InChIInChI=1S/C20H28N2O2S/c1-2-5-19(23)21-9-4-10-22(12-11-21)20(24)15-16-7-8-18-17(14-16)6-3-13-25-18/h7-8,14H,2-6,9-13,15H2,1H3
InChIKeyPFCKUUCERWHYAZ-UHFFFAOYSA-N
XLogP3.13
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-[2-(3,4-dihydro-2H-thiochromen-6-yl)acetyl]-1,4-diazepan-1-yl]butan-1-one with MolForge

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Related Compounds

1-(4-acetyl-1,4-diazepan-1-yl)-2-(3,4-dihydro-2H-thiochromen-6-yl)ethanone
CID 110805699
1-[4-[2-(3,4-dihydro-2H-thiochromen-6-yl)acetyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 110804073
1-[4-(3,4-dihydro-2H-thiochromene-6-carbonyl)-1,4-diazepan-1-yl]pentan-1-one
CID 110806760
2-(3,4-dihydro-2H-thiochromen-6-yl)-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]ethanone
CID 110815708
ethyl 2-(3,4-dihydro-2H-thiochromen-6-yl)acetate
CID 116932100
1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepan-1-yl]butan-1-one
CID 110805950
1-[4-[2-(3,4-dimethylphenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one
CID 110806763
ethyl 4-(3,4-dihydro-2H-thiochromene-6-carbonyl)-1,4-diazepane-1-carboxylate
CID 110809068
2-(3,4-dihydro-2H-thiochromen-6-yl)-N',N'-dimethylacetohydrazide
CID 116847499
2-(3,4-dihydro-2H-thiochromen-6-ylmethyl)prop-2-enoic acid
CID 116866278
1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one
CID 110806647
1-[4-(3,4-dihydro-2H-thiochromene-6-carbonyl)piperazin-1-yl]ethanone
CID 110766649

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3,4-dihydro-2H-thiochromen-6-yl)acetyl]-1,4-diazepan-1-yl]butan-1-one?
The IUPAC name of 1-[4-[2-(3,4-dihydro-2H-thiochromen-6-yl)acetyl]-1,4-diazepan-1-yl]butan-1-one (CID 110806174) is 1-[4-[2-(3,4-dihydro-2H-thiochromen-6-yl)acetyl]-1,4-diazepan-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-[2-(3,4-dihydro-2H-thiochromen-6-yl)acetyl]-1,4-diazepan-1-yl]butan-1-one?
The canonical SMILES for 1-[4-[2-(3,4-dihydro-2H-thiochromen-6-yl)acetyl]-1,4-diazepan-1-yl]butan-1-one is CCCC(=O)N1CCCN(C(=O)Cc2ccc3c(c2)CCCS3)CC1.
What is the InChIKey of 1-[4-[2-(3,4-dihydro-2H-thiochromen-6-yl)acetyl]-1,4-diazepan-1-yl]butan-1-one?
The InChIKey is PFCKUUCERWHYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2S/c1-2-5-19(23)21-9-4-10-22(12-11-21)20(24)15-16-7-8-18-17(14-16)6-3-13-25-18/h7-8,14H,2-6,9-13,15H2,1H3.
What are the key properties of 1-[4-[2-(3,4-dihydro-2H-thiochromen-6-yl)acetyl]-1,4-diazepan-1-yl]butan-1-one?
1-[4-[2-(3,4-dihydro-2H-thiochromen-6-yl)acetyl]-1,4-diazepan-1-yl]butan-1-one has a molecular weight of 360.52 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3,4-dihydro-2H-thiochromen-6-yl)acetyl]-1,4-diazepan-1-yl]butan-1-one is sourced from PubChem (CID 110806174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).