1-[4-(3,4-dihydro-2H-thiochromene-6-carbonyl)piperazin-1-yl]ethanone

C16H20N2O2S — CID 110766649

IUPAC1-[4-(3,4-dihydro-2H-thiochromene-6-carbonyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2ccc3c(c2)CCCS3)CC1
InChIInChI=1S/C16H20N2O2S/c1-12(19)17-6-8-18(9-7-17)16(20)14-4-5-15-13(11-14)3-2-10-21-15/h4-5,11H,2-3,6-10H2,1H3
InChIKeyCVYWTORALZIZMA-UHFFFAOYSA-N
MW304.42 g/mol
LogP2.03
Rot. Bonds1

About 1-[4-(3,4-dihydro-2H-thiochromene-6-carbonyl)piperazin-1-yl]ethanone

1-[4-(3,4-dihydro-2H-thiochromene-6-carbonyl)piperazin-1-yl]ethanone (PubChem CID 110766649) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 1-[4-(3,4-dihydro-2H-thiochromene-6-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3,4-dihydro-2H-thiochromene-6-carbonyl)piperazin-1-yl]ethanone
PubChem CID110766649
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name1-[4-(3,4-dihydro-2H-thiochromene-6-carbonyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2ccc3c(c2)CCCS3)CC1
InChIInChI=1S/C16H20N2O2S/c1-12(19)17-6-8-18(9-7-17)16(20)14-4-5-15-13(11-14)3-2-10-21-15/h4-5,11H,2-3,6-10H2,1H3
InChIKeyCVYWTORALZIZMA-UHFFFAOYSA-N
XLogP2.03
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-dihydro-2H-thiochromen-6-yl-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110809956
ethyl 4-(3,4-dihydro-2H-thiochromene-6-carbonyl)-1,4-diazepane-1-carboxylate
CID 110809068
1-[4-(3,4-dihydro-2H-thiochromene-6-carbonyl)-1,4-diazepan-1-yl]pentan-1-one
CID 110806760
3,4-dihydro-2H-thiochromen-6-yl-[4-(pyrazine-2-carbonyl)piperazin-1-yl]methanone
CID 110814249
1-(4-acetyl-1,4-diazepan-1-yl)-2-(3,4-dihydro-2H-thiochromen-6-yl)ethanone
CID 110805699
3,4-dihydro-2H-thiochromene-6-carbonyl chloride
CID 54051226
1-piperazin-1-ylethanone;N-(4-sulfanylphenyl)-3,4-dihydro-2H-thiochromene-6-carboxamide
CID 162521599
1-[4-(2,3-dihydro-1H-indole-5-carbonyl)piperazin-1-yl]ethanone
CID 60893291
1-[4-[2-(3,4-dihydro-2H-thiochromen-6-yl)acetyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 110804073
2-hydroxyethyl 3,4-dihydro-2H-thiochromene-6-carboxylate
CID 116862954
3,4-dihydro-2H-thiochromen-6-yl(piperidin-4-yl)methanone
CID 116916957
1-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]ethanone
CID 78783392

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dihydro-2H-thiochromene-6-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(3,4-dihydro-2H-thiochromene-6-carbonyl)piperazin-1-yl]ethanone (CID 110766649) is 1-[4-(3,4-dihydro-2H-thiochromene-6-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(3,4-dihydro-2H-thiochromene-6-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(3,4-dihydro-2H-thiochromene-6-carbonyl)piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2ccc3c(c2)CCCS3)CC1.
What is the InChIKey of 1-[4-(3,4-dihydro-2H-thiochromene-6-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is CVYWTORALZIZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-12(19)17-6-8-18(9-7-17)16(20)14-4-5-15-13(11-14)3-2-10-21-15/h4-5,11H,2-3,6-10H2,1H3.
What are the key properties of 1-[4-(3,4-dihydro-2H-thiochromene-6-carbonyl)piperazin-1-yl]ethanone?
1-[4-(3,4-dihydro-2H-thiochromene-6-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 304.42 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dihydro-2H-thiochromene-6-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 110766649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).