11-ethyl-10-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

C19H25N3O2S2 — CID 1169455

IUPAC11-ethyl-10-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCCn1c(SCC(=O)N2CCCC[C@H]2C)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C19H25N3O2S2/c1-3-21-18(24)16-13-8-6-9-14(13)26-17(16)20-19(21)25-11-15(23)22-10-5-4-7-12(22)2/h12H,3-11H2,1-2H3/t12-/m1/s1
InChIKeyIHIJNSZWBDWEPF-GFCCVEGCSA-N
MW391.56 g/mol
LogP3.46
Rot. Bonds4

About 11-ethyl-10-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

11-ethyl-10-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (PubChem CID 1169455) has the molecular formula C19H25N3O2S2 and a molecular weight of 391.56 g/mol. Its IUPAC name is 11-ethyl-10-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

Molecular Properties

Compound Name11-ethyl-10-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
PubChem CID1169455
Molecular FormulaC19H25N3O2S2
Molecular Weight391.56 g/mol
Exact Mass391.14
IUPAC Name11-ethyl-10-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCCn1c(SCC(=O)N2CCCC[C@H]2C)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C19H25N3O2S2/c1-3-21-18(24)16-13-8-6-9-14(13)26-17(16)20-19(21)25-11-15(23)22-10-5-4-7-12(22)2/h12H,3-11H2,1-2H3/t12-/m1/s1
InChIKeyIHIJNSZWBDWEPF-GFCCVEGCSA-N
XLogP3.46
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 11-ethyl-10-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one with MolForge

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Launch Full Analysis

Related Compounds

10-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7558073
3-methyl-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4810249
3-ethyl-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 78670233
3-(2,5-dimethylphenyl)-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2550329
ethyl 2-[(11-ethyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate
CID 912961
2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 7428770
2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1460074
2-[2-[(2R)-2,3-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 130198201
(7S)-3-ethyl-7-methyl-2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7995877
(7S)-3-ethyl-7-methyl-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7995880
11-ethyl-10-phenacylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 1357432
2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2481736

Frequently Asked Questions

What is the IUPAC name of 11-ethyl-10-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The IUPAC name of 11-ethyl-10-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (CID 1169455) is 11-ethyl-10-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.
What is the SMILES notation for 11-ethyl-10-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The canonical SMILES for 11-ethyl-10-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is CCn1c(SCC(=O)N2CCCC[C@H]2C)nc2sc3c(c2c1=O)CCC3.
What is the InChIKey of 11-ethyl-10-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The InChIKey is IHIJNSZWBDWEPF-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H25N3O2S2/c1-3-21-18(24)16-13-8-6-9-14(13)26-17(16)20-19(21)25-11-15(23)22-10-5-4-7-12(22)2/h12H,3-11H2,1-2H3/t12-/m1/s1.
What are the key properties of 11-ethyl-10-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
11-ethyl-10-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one has a molecular weight of 391.56 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-ethyl-10-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is sourced from PubChem (CID 1169455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).