(12S)-12-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one

C17H23N3O2S — CID 27603171

IUPAC(12S)-12-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
SMILESCC1CCN(C(=O)C[C@H]2CSc3nc4c(c(=O)n32)CCC4)CC1
InChIInChI=1S/C17H23N3O2S/c1-11-5-7-19(8-6-11)15(21)9-12-10-23-17-18-14-4-2-3-13(14)16(22)20(12)17/h11-12H,2-10H2,1H3/t12-/m0/s1
InChIKeyJJJLXTVGEBXFTR-LBPRGKRZSA-N
MW333.46 g/mol
LogP2.03
Rot. Bonds2

About (12S)-12-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one

(12S)-12-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one (PubChem CID 27603171) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is (12S)-12-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one.

Molecular Properties

Compound Name(12S)-12-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
PubChem CID27603171
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name(12S)-12-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
SMILESCC1CCN(C(=O)C[C@H]2CSc3nc4c(c(=O)n32)CCC4)CC1
InChIInChI=1S/C17H23N3O2S/c1-11-5-7-19(8-6-11)15(21)9-12-10-23-17-18-14-4-2-3-13(14)16(22)20(12)17/h11-12H,2-10H2,1H3/t12-/m0/s1
InChIKeyJJJLXTVGEBXFTR-LBPRGKRZSA-N
XLogP2.03
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (12S)-12-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one 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 (12S)-12-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one?
The IUPAC name of (12S)-12-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one (CID 27603171) is (12S)-12-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one.
What is the SMILES notation for (12S)-12-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one?
The canonical SMILES for (12S)-12-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one is CC1CCN(C(=O)C[C@H]2CSc3nc4c(c(=O)n32)CCC4)CC1.
What is the InChIKey of (12S)-12-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one?
The InChIKey is JJJLXTVGEBXFTR-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-11-5-7-19(8-6-11)15(21)9-12-10-23-17-18-14-4-2-3-13(14)16(22)20(12)17/h11-12H,2-10H2,1H3/t12-/m0/s1.
What are the key properties of (12S)-12-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one?
(12S)-12-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one has a molecular weight of 333.46 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-12-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one is sourced from PubChem (CID 27603171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).