12-ethyl-11-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one

C18H23N5O2S — CID 46950468

IUPAC12-ethyl-11-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one
SMILESCCc1c(C)sc2ncn3c(=O)n(CC(=O)N4CCC(C)CC4)nc3c12
InChIInChI=1S/C18H23N5O2S/c1-4-13-12(3)26-17-15(13)16-20-23(18(25)22(16)10-19-17)9-14(24)21-7-5-11(2)6-8-21/h10-11H,4-9H2,1-3H3
InChIKeySNUJFCOPCGECAT-UHFFFAOYSA-N
MW373.48 g/mol
LogP2.24
Rot. Bonds3

About 12-ethyl-11-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one

12-ethyl-11-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one (PubChem CID 46950468) has the molecular formula C18H23N5O2S and a molecular weight of 373.48 g/mol. Its IUPAC name is 12-ethyl-11-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one.

Molecular Properties

Compound Name12-ethyl-11-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one
PubChem CID46950468
Molecular FormulaC18H23N5O2S
Molecular Weight373.48 g/mol
Exact Mass373.16
IUPAC Name12-ethyl-11-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one
SMILESCCc1c(C)sc2ncn3c(=O)n(CC(=O)N4CCC(C)CC4)nc3c12
InChIInChI=1S/C18H23N5O2S/c1-4-13-12(3)26-17-15(13)16-20-23(18(25)22(16)10-19-17)9-14(24)21-7-5-11(2)6-8-21/h10-11H,4-9H2,1-3H3
InChIKeySNUJFCOPCGECAT-UHFFFAOYSA-N
XLogP2.24
TPSA72.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 12-ethyl-11-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one with MolForge

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Related Compounds

2-(12-ethyl-11-methyl-5-oxo-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-4-yl)-N,N-dimethylacetamide
CID 126468490
(13R)-13-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-5-one
CID 92584362
5,6-dimethyl-3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
CID 18148112
4-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-oxoethyl]-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-5-one
CID 16671041
4-methyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-pyridin-2-yl-1,2,4-triazol-3-one
CID 121117019
2-(11,12-dimethyl-5-oxo-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-4-yl)-N-(2-ethyl-6-methylphenyl)acetamide
CID 53043523
5-ethyl-6-methyl-3-[1-[3-(5-methylfuran-2-yl)propanoyl]piperidin-4-yl]thieno[2,3-d]pyrimidin-4-one
CID 46959409
cyclohexyl 5-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1412596
2-ethyl-7-methyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-[1,3]thiazolo[4,5-d]pyridazin-4-one
CID 71840117
5-methyl-6-(4-methylpiperidine-1-carbonyl)-3-(2-morpholin-4-yl-2-oxoethyl)thieno[2,3-d]pyrimidin-4-one
CID 22330657
N-(3,4-dimethylphenyl)-2-[(13S)-13-methyl-5-oxo-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-4-yl]acetamide
CID 95071878
N-(2,3-dimethylphenyl)-2-[(13R)-13-methyl-5-oxo-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-4-yl]acetamide
CID 95058981

Frequently Asked Questions

What is the IUPAC name of 12-ethyl-11-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one?
The IUPAC name of 12-ethyl-11-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one (CID 46950468) is 12-ethyl-11-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one.
What is the SMILES notation for 12-ethyl-11-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one?
The canonical SMILES for 12-ethyl-11-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one is CCc1c(C)sc2ncn3c(=O)n(CC(=O)N4CCC(C)CC4)nc3c12.
What is the InChIKey of 12-ethyl-11-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one?
The InChIKey is SNUJFCOPCGECAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2S/c1-4-13-12(3)26-17-15(13)16-20-23(18(25)22(16)10-19-17)9-14(24)21-7-5-11(2)6-8-21/h10-11H,4-9H2,1-3H3.
What are the key properties of 12-ethyl-11-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one?
12-ethyl-11-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one has a molecular weight of 373.48 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-ethyl-11-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one is sourced from PubChem (CID 46950468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).