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

C18H20FN5O2S — CID 53080002

IUPAC4-(4-fluorophenyl)-N-(3-methoxypropyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide
SMILESCOCCCNC(=O)N1CCc2c(sc3nc(-c4ccc(F)cc4)nn23)C1
InChIInChI=1S/C18H20FN5O2S/c1-26-10-2-8-20-17(25)23-9-7-14-15(11-23)27-18-21-16(22-24(14)18)12-3-5-13(19)6-4-12/h3-6H,2,7-11H2,1H3,(H,20,25)
InChIKeyCAWOBGYIGOUTNM-UHFFFAOYSA-N
MW389.46 g/mol
LogP2.70
Rot. Bonds5

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

4-(4-fluorophenyl)-N-(3-methoxypropyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide (PubChem CID 53080002) has the molecular formula C18H20FN5O2S and a molecular weight of 389.46 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N-(3-methoxypropyl)-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-(3-methoxypropyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide
PubChem CID53080002
Molecular FormulaC18H20FN5O2S
Molecular Weight389.46 g/mol
Exact Mass389.13
IUPAC Name4-(4-fluorophenyl)-N-(3-methoxypropyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide
SMILESCOCCCNC(=O)N1CCc2c(sc3nc(-c4ccc(F)cc4)nn23)C1
InChIInChI=1S/C18H20FN5O2S/c1-26-10-2-8-20-17(25)23-9-7-14-15(11-23)27-18-21-16(22-24(14)18)12-3-5-13(19)6-4-12/h3-6H,2,7-11H2,1H3,(H,20,25)
InChIKeyCAWOBGYIGOUTNM-UHFFFAOYSA-N
XLogP2.70
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.70
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-(3-methoxypropyl)-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-(3-methoxypropyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide (CID 53080002) is 4-(4-fluorophenyl)-N-(3-methoxypropyl)-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-(3-methoxypropyl)-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-(3-methoxypropyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide is COCCCNC(=O)N1CCc2c(sc3nc(-c4ccc(F)cc4)nn23)C1.
What is the InChIKey of 4-(4-fluorophenyl)-N-(3-methoxypropyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide?
The InChIKey is CAWOBGYIGOUTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O2S/c1-26-10-2-8-20-17(25)23-9-7-14-15(11-23)27-18-21-16(22-24(14)18)12-3-5-13(19)6-4-12/h3-6H,2,7-11H2,1H3,(H,20,25).
What are the key properties of 4-(4-fluorophenyl)-N-(3-methoxypropyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide?
4-(4-fluorophenyl)-N-(3-methoxypropyl)-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 389.46 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-N-(3-methoxypropyl)-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 53080002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).