4-(4-fluorophenyl)-N-(2-methoxyethyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide

C17H18FN5O2S — CID 53080017

IUPAC4-(4-fluorophenyl)-N-(2-methoxyethyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide
SMILESCOCCNC(=O)N1CCc2c(sc3nc(-c4ccc(F)cc4)nn23)C1
InChIInChI=1S/C17H18FN5O2S/c1-25-9-7-19-16(24)22-8-6-13-14(10-22)26-17-20-15(21-23(13)17)11-2-4-12(18)5-3-11/h2-5H,6-10H2,1H3,(H,19,24)
InChIKeyOROVFSNHUPVGAA-UHFFFAOYSA-N
MW375.43 g/mol
LogP2.31
Rot. Bonds4

About 4-(4-fluorophenyl)-N-(2-methoxyethyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide

4-(4-fluorophenyl)-N-(2-methoxyethyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide (PubChem CID 53080017) has the molecular formula C17H18FN5O2S and a molecular weight of 375.43 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N-(2-methoxyethyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-N-(2-methoxyethyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide
PubChem CID53080017
Molecular FormulaC17H18FN5O2S
Molecular Weight375.43 g/mol
Exact Mass375.12
IUPAC Name4-(4-fluorophenyl)-N-(2-methoxyethyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide
SMILESCOCCNC(=O)N1CCc2c(sc3nc(-c4ccc(F)cc4)nn23)C1
InChIInChI=1S/C17H18FN5O2S/c1-25-9-7-19-16(24)22-8-6-13-14(10-22)26-17-20-15(21-23(13)17)11-2-4-12(18)5-3-11/h2-5H,6-10H2,1H3,(H,19,24)
InChIKeyOROVFSNHUPVGAA-UHFFFAOYSA-N
XLogP2.31
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N-(2-methoxyethyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide?
The IUPAC name of 4-(4-fluorophenyl)-N-(2-methoxyethyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide (CID 53080017) is 4-(4-fluorophenyl)-N-(2-methoxyethyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide.
What is the SMILES notation for 4-(4-fluorophenyl)-N-(2-methoxyethyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide?
The canonical SMILES for 4-(4-fluorophenyl)-N-(2-methoxyethyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide is COCCNC(=O)N1CCc2c(sc3nc(-c4ccc(F)cc4)nn23)C1.
What is the InChIKey of 4-(4-fluorophenyl)-N-(2-methoxyethyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide?
The InChIKey is OROVFSNHUPVGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5O2S/c1-25-9-7-19-16(24)22-8-6-13-14(10-22)26-17-20-15(21-23(13)17)11-2-4-12(18)5-3-11/h2-5H,6-10H2,1H3,(H,19,24).
What are the key properties of 4-(4-fluorophenyl)-N-(2-methoxyethyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide?
4-(4-fluorophenyl)-N-(2-methoxyethyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide has a molecular weight of 375.43 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-N-(2-methoxyethyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide is sourced from PubChem (CID 53080017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).