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

C26H26FN5OS — CID 58256584

IUPAC2-[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
SMILESCCc1ccc(-c2nn(-c3ccccc3F)c3c2CCCc2nc(CC(=O)N(C)C)sc2-3)cn1
InChIInChI=1S/C26H26FN5OS/c1-4-17-13-12-16(15-28-17)24-18-8-7-10-20-26(34-22(29-20)14-23(33)31(2)3)25(18)32(30-24)21-11-6-5-9-19(21)27/h5-6,9,11-13,15H,4,7-8,10,14H2,1-3H3
InChIKeyOLPCBCDSHLBDBK-UHFFFAOYSA-N
MW475.59 g/mol
LogP4.88
Rot. Bonds5

About 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

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 (PubChem CID 58256584) has the molecular formula C26H26FN5OS and a molecular weight of 475.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID58256584
Molecular FormulaC26H26FN5OS
Molecular Weight475.59 g/mol
Exact Mass475.18
IUPAC Name2-[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
SMILESCCc1ccc(-c2nn(-c3ccccc3F)c3c2CCCc2nc(CC(=O)N(C)C)sc2-3)cn1
InChIInChI=1S/C26H26FN5OS/c1-4-17-13-12-16(15-28-17)24-18-8-7-10-20-26(34-22(29-20)14-23(33)31(2)3)25(18)32(30-24)21-11-6-5-9-19(21)27/h5-6,9,11-13,15H,4,7-8,10,14H2,1-3H3
InChIKeyOLPCBCDSHLBDBK-UHFFFAOYSA-N
XLogP4.88
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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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-ethyl-1H-pyrazol-4-yl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]-4-piperidinecarboxamide
CID 24790771
1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]-3-piperidinecarboxamide
CID 24817631
N-[4-(4-methyl-1,3-thiazol-2-yl)-1-(2-pyrazol-1-ylethyl)piperidin-4-yl]-N-phenylpropanamide
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CID 24790848
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3-fluoro-2-(3-{1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyridine
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1ccc(-c2nn(-c3ccccc3F)c3c2CCCc2nc(CC(=O)N(C)C)sc2-3)cn1.
What is the InChIKey of 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?
The InChIKey is OLPCBCDSHLBDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5OS/c1-4-17-13-12-16(15-28-17)24-18-8-7-10-20-26(34-22(29-20)14-23(33)31(2)3)25(18)32(30-24)21-11-6-5-9-19(21)27/h5-6,9,11-13,15H,4,7-8,10,14H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 475.59 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58256584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).