3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-(3-methylbutyl)piperazin-2-one

C18H27N3O2S — CID 45181408

IUPAC3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-(3-methylbutyl)piperazin-2-one
SMILESCC(C)CCN1CCNC(=O)C1CC(=O)N1CCc2sccc2C1
InChIInChI=1S/C18H27N3O2S/c1-13(2)3-7-20-9-6-19-18(23)15(20)11-17(22)21-8-4-16-14(12-21)5-10-24-16/h5,10,13,15H,3-4,6-9,11-12H2,1-2H3,(H,19,23)
InChIKeyCCWFUZYBJYZJQS-UHFFFAOYSA-N
MW349.50 g/mol
LogP1.87
Rot. Bonds5

About 3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-(3-methylbutyl)piperazin-2-one

3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-(3-methylbutyl)piperazin-2-one (PubChem CID 45181408) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is 3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-(3-methylbutyl)piperazin-2-one.

Molecular Properties

Compound Name3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-(3-methylbutyl)piperazin-2-one
PubChem CID45181408
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC Name3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-(3-methylbutyl)piperazin-2-one
SMILESCC(C)CCN1CCNC(=O)C1CC(=O)N1CCc2sccc2C1
InChIInChI=1S/C18H27N3O2S/c1-13(2)3-7-20-9-6-19-18(23)15(20)11-17(22)21-8-4-16-14(12-21)5-10-24-16/h5,10,13,15H,3-4,6-9,11-12H2,1-2H3,(H,19,23)
InChIKeyCCWFUZYBJYZJQS-UHFFFAOYSA-N
XLogP1.87
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-(3-methylbutyl)piperazin-2-one?
The IUPAC name of 3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-(3-methylbutyl)piperazin-2-one (CID 45181408) is 3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-(3-methylbutyl)piperazin-2-one.
What is the SMILES notation for 3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-(3-methylbutyl)piperazin-2-one?
The canonical SMILES for 3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-(3-methylbutyl)piperazin-2-one is CC(C)CCN1CCNC(=O)C1CC(=O)N1CCc2sccc2C1.
What is the InChIKey of 3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-(3-methylbutyl)piperazin-2-one?
The InChIKey is CCWFUZYBJYZJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-13(2)3-7-20-9-6-19-18(23)15(20)11-17(22)21-8-4-16-14(12-21)5-10-24-16/h5,10,13,15H,3-4,6-9,11-12H2,1-2H3,(H,19,23).
What are the key properties of 3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-(3-methylbutyl)piperazin-2-one?
3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-(3-methylbutyl)piperazin-2-one has a molecular weight of 349.50 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-(3-methylbutyl)piperazin-2-one is sourced from PubChem (CID 45181408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).