2-[5-(6-ethyl-3-pyridinyl)-3-(1-methylpiperidin-4-yl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]-N,N-dimethylacetamide

C26H34N6OS — CID 58256580

IUPAC2-[5-(6-ethyl-3-pyridinyl)-3-(1-methylpiperidin-4-yl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]-N,N-dimethylacetamide
SMILESCCc1ccc(-c2nn(C3CCN(C)CC3)c3c2CCCc2nc(CC(=O)N(C)C)sc2-3)cn1
InChIInChI=1S/C26H34N6OS/c1-5-18-10-9-17(16-27-18)24-20-7-6-8-21-26(34-22(28-21)15-23(33)30(2)3)25(20)32(29-24)19-11-13-31(4)14-12-19/h9-10,16,19H,5-8,11-15H2,1-4H3
InChIKeyTZQGDRDTHMUOJD-UHFFFAOYSA-N
MW478.67 g/mol
LogP4.02
Rot. Bonds5

About 2-[5-(6-ethyl-3-pyridinyl)-3-(1-methylpiperidin-4-yl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]-N,N-dimethylacetamide

2-[5-(6-ethyl-3-pyridinyl)-3-(1-methylpiperidin-4-yl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]-N,N-dimethylacetamide (PubChem CID 58256580) has the molecular formula C26H34N6OS and a molecular weight of 478.67 g/mol. Its IUPAC name is 2-[5-(6-ethyl-3-pyridinyl)-3-(1-methylpiperidin-4-yl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[5-(6-ethyl-3-pyridinyl)-3-(1-methylpiperidin-4-yl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]-N,N-dimethylacetamide
PubChem CID58256580
Molecular FormulaC26H34N6OS
Molecular Weight478.67 g/mol
Exact Mass478.25
IUPAC Name2-[5-(6-ethyl-3-pyridinyl)-3-(1-methylpiperidin-4-yl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]-N,N-dimethylacetamide
SMILESCCc1ccc(-c2nn(C3CCN(C)CC3)c3c2CCCc2nc(CC(=O)N(C)C)sc2-3)cn1
InChIInChI=1S/C26H34N6OS/c1-5-18-10-9-17(16-27-18)24-20-7-6-8-21-26(34-22(28-21)15-23(33)30(2)3)25(20)32(29-24)19-11-13-31(4)14-12-19/h9-10,16,19H,5-8,11-15H2,1-4H3
InChIKeyTZQGDRDTHMUOJD-UHFFFAOYSA-N
XLogP4.02
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.67
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[5-(6-ethyl-3-pyridinyl)-3-(1-methylpiperidin-4-yl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]-N,N-dimethylacetamide with MolForge

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Related Compounds

13-(4-Methyl-1,3-thiazol-2-yl)-15-pyridazin-3-yl-4,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,13-pentaen-12-one
CID 44290851
13-(4-Methyl-1,3-thiazol-2-yl)-15-pyridazin-4-yl-4,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,13-pentaen-12-one
CID 44290852
15-(1-Methylpyrazol-3-yl)-13-(4-methyl-1,3-thiazol-2-yl)-4,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,13-pentaen-12-one
CID 44290875
1-[(1-isopropylpyrazol-4-yl)methyl]-N-(3-thiazol-4-ylphenyl)isonipecotamide
CID 24792010
N-[4-(4-methyl-1,3-thiazol-2-yl)-1-(2-pyrazol-1-ylethyl)piperidin-4-yl]-N-phenylpropanamide
CID 14426403
(3-Pyrazol-1-ylpiperidin-1-yl)-(2-pyridin-2-yl-1,3-thiazol-5-yl)methanone
CID 53562431
[2-(1-Methylpyrazol-4-yl)pyrrolidin-1-yl]-(2-pyridin-2-yl-1,3-thiazol-5-yl)methanone
CID 56824923
[3-[6-Methyl-4-(1-methylpyrazol-4-yl)-2-pyridinyl]pyrrolidin-1-yl]-(2-propan-2-yl-1,3-thiazol-5-yl)methanone
CID 137633084
N-methyl-2-(2-methyl-1,3-thiazol-4-yl)-N-[4-(1H-pyrazol-1-yl)benzyl]acetamide
CID 70751402
2,4-dimethyl-N-((2-(1-methyl-1H-pyrazol-4-yl)pyridin-4-yl)methyl)thiazole-5-carboxamide
CID 122245894
2-[5-(6-ethyl-3-pyridinyl)-3-(2-fluorophenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]-N,N-dimethylacetamide
CID 58256584
S-ethyl 2-[5-(6-chloro-3-pyridinyl)-3-(2-fluorophenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]ethanethioate
CID 58256628

Frequently Asked Questions

What is the IUPAC name of 2-[5-(6-ethyl-3-pyridinyl)-3-(1-methylpiperidin-4-yl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[5-(6-ethyl-3-pyridinyl)-3-(1-methylpiperidin-4-yl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]-N,N-dimethylacetamide (CID 58256580) is 2-[5-(6-ethyl-3-pyridinyl)-3-(1-methylpiperidin-4-yl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[5-(6-ethyl-3-pyridinyl)-3-(1-methylpiperidin-4-yl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[5-(6-ethyl-3-pyridinyl)-3-(1-methylpiperidin-4-yl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]-N,N-dimethylacetamide is CCc1ccc(-c2nn(C3CCN(C)CC3)c3c2CCCc2nc(CC(=O)N(C)C)sc2-3)cn1.
What is the InChIKey of 2-[5-(6-ethyl-3-pyridinyl)-3-(1-methylpiperidin-4-yl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]-N,N-dimethylacetamide?
The InChIKey is TZQGDRDTHMUOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6OS/c1-5-18-10-9-17(16-27-18)24-20-7-6-8-21-26(34-22(28-21)15-23(33)30(2)3)25(20)32(29-24)19-11-13-31(4)14-12-19/h9-10,16,19H,5-8,11-15H2,1-4H3.
What are the key properties of 2-[5-(6-ethyl-3-pyridinyl)-3-(1-methylpiperidin-4-yl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]-N,N-dimethylacetamide?
2-[5-(6-ethyl-3-pyridinyl)-3-(1-methylpiperidin-4-yl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]-N,N-dimethylacetamide has a molecular weight of 478.67 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(6-ethyl-3-pyridinyl)-3-(1-methylpiperidin-4-yl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 58256580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).