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

C22H23N5O2S — CID 55865427

IUPAC8-methyl-12-[[4-(4-methylbenzoyl)piperidin-1-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
SMILESCc1ccc(C(=O)C2CCN(Cc3nnc4n(C)c(=O)c5sccc5n34)CC2)cc1
InChIInChI=1S/C22H23N5O2S/c1-14-3-5-15(6-4-14)19(28)16-7-10-26(11-8-16)13-18-23-24-22-25(2)21(29)20-17(27(18)22)9-12-30-20/h3-6,9,12,16H,7-8,10-11,13H2,1-2H3
InChIKeyGBEJSXHWYORGAI-UHFFFAOYSA-N
MW421.53 g/mol
LogP3.05
Rot. Bonds4

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

8-methyl-12-[[4-(4-methylbenzoyl)piperidin-1-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (PubChem CID 55865427) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is 8-methyl-12-[[4-(4-methylbenzoyl)piperidin-1-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one.

Molecular Properties

Compound Name8-methyl-12-[[4-(4-methylbenzoyl)piperidin-1-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
PubChem CID55865427
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC Name8-methyl-12-[[4-(4-methylbenzoyl)piperidin-1-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
SMILESCc1ccc(C(=O)C2CCN(Cc3nnc4n(C)c(=O)c5sccc5n34)CC2)cc1
InChIInChI=1S/C22H23N5O2S/c1-14-3-5-15(6-4-14)19(28)16-7-10-26(11-8-16)13-18-23-24-22-25(2)21(29)20-17(27(18)22)9-12-30-20/h3-6,9,12,16H,7-8,10-11,13H2,1-2H3
InChIKeyGBEJSXHWYORGAI-UHFFFAOYSA-N
XLogP3.05
TPSA72.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

[(8R)-8-methyl-3-(6-methyl-2-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone
CID 71549913
3,13-Dimethyl-7-phenyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 659223
N-[(4-fluorophenyl)methyl]-4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide
CID 6618816
8-Methyl-12-(4-oxo-4-piperidin-1-ylbutyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 6624813
N-(3,5-dimethylphenyl)-3-(4-methyl-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)propanamide
CID 15988280
1-{4-[4-(2,3-Dimethylphenyl)piperazino]-4-oxobutyl}-4-propylthieno[2,3-E][1,2,4]triazolo[4,3-A]pyrimidin-5(4H)-one
CID 16019835
N-benzyl-4-(4-methyl-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)butanamide
CID 16034663
N-(1-Benzyl-4-piperidinyl)-4-(4-methyl-5-oxo-4,5-dihydrothieno[2,3-E][1,2,4]triazolo[4,3-A]pyrimidin-1-YL)butanamide
CID 20904573
1-[4-(4-Sec-butyl-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)butanoyl]piperidine-4-carboxamide
CID 20904678
N~1~-(1-benzyl-4-piperidyl)-4-(5-oxo-4-propyl-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)butanamide
CID 20904710
1-[4-(1,4'-bipiperidin-1'-yl)-4-oxobutyl]-4-(3-methylbutyl)thieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
CID 20904781
N~1~-(4-Methylbenzyl)-3-(4-methyl-5-oxo-4,5-dihydrothieno[2,3-E][1,2,4]triazolo[4,3-A]pyrimidin-1-YL)propanamide
CID 15988329

Frequently Asked Questions

What is the IUPAC name of 8-methyl-12-[[4-(4-methylbenzoyl)piperidin-1-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The IUPAC name of 8-methyl-12-[[4-(4-methylbenzoyl)piperidin-1-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (CID 55865427) is 8-methyl-12-[[4-(4-methylbenzoyl)piperidin-1-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one.
What is the SMILES notation for 8-methyl-12-[[4-(4-methylbenzoyl)piperidin-1-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The canonical SMILES for 8-methyl-12-[[4-(4-methylbenzoyl)piperidin-1-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one is Cc1ccc(C(=O)C2CCN(Cc3nnc4n(C)c(=O)c5sccc5n34)CC2)cc1.
What is the InChIKey of 8-methyl-12-[[4-(4-methylbenzoyl)piperidin-1-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The InChIKey is GBEJSXHWYORGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-14-3-5-15(6-4-14)19(28)16-7-10-26(11-8-16)13-18-23-24-22-25(2)21(29)20-17(27(18)22)9-12-30-20/h3-6,9,12,16H,7-8,10-11,13H2,1-2H3.
What are the key properties of 8-methyl-12-[[4-(4-methylbenzoyl)piperidin-1-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
8-methyl-12-[[4-(4-methylbenzoyl)piperidin-1-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one has a molecular weight of 421.53 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-12-[[4-(4-methylbenzoyl)piperidin-1-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one is sourced from PubChem (CID 55865427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).