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

C26H34N6O2S — CID 58256581

IUPAC2-[5-(6-ethyl-3-pyridinyl)-3-(2-morpholin-4-ylethyl)-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(CCN3CCOCC3)c3c2CCCc2nc(CC(=O)N(C)C)sc2-3)cn1
InChIInChI=1S/C26H34N6O2S/c1-4-19-9-8-18(17-27-19)24-20-6-5-7-21-26(35-22(28-21)16-23(33)30(2)3)25(20)32(29-24)11-10-31-12-14-34-15-13-31/h8-9,17H,4-7,10-16H2,1-3H3
InChIKeyZPZAGMAEZVWTBK-UHFFFAOYSA-N
MW494.67 g/mol
LogP3.08
Rot. Bonds7

About 2-[5-(6-ethyl-3-pyridinyl)-3-(2-morpholin-4-ylethyl)-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-(2-morpholin-4-ylethyl)-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 58256581) has the molecular formula C26H34N6O2S and a molecular weight of 494.67 g/mol. Its IUPAC name is 2-[5-(6-ethyl-3-pyridinyl)-3-(2-morpholin-4-ylethyl)-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-(2-morpholin-4-ylethyl)-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 CID58256581
Molecular FormulaC26H34N6O2S
Molecular Weight494.67 g/mol
Exact Mass494.25
IUPAC Name2-[5-(6-ethyl-3-pyridinyl)-3-(2-morpholin-4-ylethyl)-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(CCN3CCOCC3)c3c2CCCc2nc(CC(=O)N(C)C)sc2-3)cn1
InChIInChI=1S/C26H34N6O2S/c1-4-19-9-8-18(17-27-19)24-20-6-5-7-21-26(35-22(28-21)16-23(33)30(2)3)25(20)32(29-24)11-10-31-12-14-34-15-13-31/h8-9,17H,4-7,10-16H2,1-3H3
InChIKeyZPZAGMAEZVWTBK-UHFFFAOYSA-N
XLogP3.08
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.67
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[5-(6-ethyl-3-pyridinyl)-3-(2-morpholin-4-ylethyl)-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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Frequently Asked Questions

What is the IUPAC name of 2-[5-(6-ethyl-3-pyridinyl)-3-(2-morpholin-4-ylethyl)-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-(2-morpholin-4-ylethyl)-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 58256581) is 2-[5-(6-ethyl-3-pyridinyl)-3-(2-morpholin-4-ylethyl)-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-(2-morpholin-4-ylethyl)-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-(2-morpholin-4-ylethyl)-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(CCN3CCOCC3)c3c2CCCc2nc(CC(=O)N(C)C)sc2-3)cn1.
What is the InChIKey of 2-[5-(6-ethyl-3-pyridinyl)-3-(2-morpholin-4-ylethyl)-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 ZPZAGMAEZVWTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O2S/c1-4-19-9-8-18(17-27-19)24-20-6-5-7-21-26(35-22(28-21)16-23(33)30(2)3)25(20)32(29-24)11-10-31-12-14-34-15-13-31/h8-9,17H,4-7,10-16H2,1-3H3.
What are the key properties of 2-[5-(6-ethyl-3-pyridinyl)-3-(2-morpholin-4-ylethyl)-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-(2-morpholin-4-ylethyl)-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 494.67 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(6-ethyl-3-pyridinyl)-3-(2-morpholin-4-ylethyl)-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 58256581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).