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

C25H24FN5OS — CID 58256664

IUPACN-[3-(2-fluorophenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide
SMILESCCCc1ccc(-c2nn(-c3ccccc3F)c3c2CCCc2nc(NC(C)=O)sc2-3)cn1
InChIInChI=1S/C25H24FN5OS/c1-3-7-17-13-12-16(14-27-17)22-18-8-6-10-20-24(33-25(29-20)28-15(2)32)23(18)31(30-22)21-11-5-4-9-19(21)26/h4-5,9,11-14H,3,6-8,10H2,1-2H3,(H,28,29,32)
InChIKeyZACMUESBPIQIBQ-UHFFFAOYSA-N
MW461.57 g/mol
LogP5.60
Rot. Bonds5

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

N-[3-(2-fluorophenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide (PubChem CID 58256664) has the molecular formula C25H24FN5OS and a molecular weight of 461.57 g/mol. Its IUPAC name is N-[3-(2-fluorophenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide.

Molecular Properties

Compound NameN-[3-(2-fluorophenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide
PubChem CID58256664
Molecular FormulaC25H24FN5OS
Molecular Weight461.57 g/mol
Exact Mass461.17
IUPAC NameN-[3-(2-fluorophenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide
SMILESCCCc1ccc(-c2nn(-c3ccccc3F)c3c2CCCc2nc(NC(C)=O)sc2-3)cn1
InChIInChI=1S/C25H24FN5OS/c1-3-7-17-13-12-16(14-27-17)22-18-8-6-10-20-24(33-25(29-20)28-15(2)32)23(18)31(30-22)21-11-5-4-9-19(21)26/h4-5,9,11-14H,3,6-8,10H2,1-2H3,(H,28,29,32)
InChIKeyZACMUESBPIQIBQ-UHFFFAOYSA-N
XLogP5.60
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.57
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-fluorophenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide?
The IUPAC name of N-[3-(2-fluorophenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide (CID 58256664) is N-[3-(2-fluorophenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide.
What is the SMILES notation for N-[3-(2-fluorophenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide?
The canonical SMILES for N-[3-(2-fluorophenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide is CCCc1ccc(-c2nn(-c3ccccc3F)c3c2CCCc2nc(NC(C)=O)sc2-3)cn1.
What is the InChIKey of N-[3-(2-fluorophenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide?
The InChIKey is ZACMUESBPIQIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5OS/c1-3-7-17-13-12-16(14-27-17)22-18-8-6-10-20-24(33-25(29-20)28-15(2)32)23(18)31(30-22)21-11-5-4-9-19(21)26/h4-5,9,11-14H,3,6-8,10H2,1-2H3,(H,28,29,32).
What are the key properties of N-[3-(2-fluorophenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide?
N-[3-(2-fluorophenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide has a molecular weight of 461.57 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-fluorophenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide is sourced from PubChem (CID 58256664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).