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

C18H20FN5OS — CID 53080018

IUPACN-tert-butyl-4-(4-fluorophenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide
SMILESCC(C)(C)NC(=O)N1CCc2c(sc3nc(-c4ccc(F)cc4)nn23)C1
InChIInChI=1S/C18H20FN5OS/c1-18(2,3)21-16(25)23-9-8-13-14(10-23)26-17-20-15(22-24(13)17)11-4-6-12(19)7-5-11/h4-7H,8-10H2,1-3H3,(H,21,25)
InChIKeyLWGMAGAUNKDNNU-UHFFFAOYSA-N
MW373.46 g/mol
LogP3.46
Rot. Bonds1

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

N-tert-butyl-4-(4-fluorophenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide (PubChem CID 53080018) has the molecular formula C18H20FN5OS and a molecular weight of 373.46 g/mol. Its IUPAC name is N-tert-butyl-4-(4-fluorophenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-(4-fluorophenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide
PubChem CID53080018
Molecular FormulaC18H20FN5OS
Molecular Weight373.46 g/mol
Exact Mass373.14
IUPAC NameN-tert-butyl-4-(4-fluorophenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide
SMILESCC(C)(C)NC(=O)N1CCc2c(sc3nc(-c4ccc(F)cc4)nn23)C1
InChIInChI=1S/C18H20FN5OS/c1-18(2,3)21-16(25)23-9-8-13-14(10-23)26-17-20-15(22-24(13)17)11-4-6-12(19)7-5-11/h4-7H,8-10H2,1-3H3,(H,21,25)
InChIKeyLWGMAGAUNKDNNU-UHFFFAOYSA-N
XLogP3.46
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-tert-butyl-4-(4-fluorophenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-(4-fluorophenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide?
The IUPAC name of N-tert-butyl-4-(4-fluorophenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide (CID 53080018) is N-tert-butyl-4-(4-fluorophenyl)-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 N-tert-butyl-4-(4-fluorophenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide?
The canonical SMILES for N-tert-butyl-4-(4-fluorophenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide is CC(C)(C)NC(=O)N1CCc2c(sc3nc(-c4ccc(F)cc4)nn23)C1.
What is the InChIKey of N-tert-butyl-4-(4-fluorophenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide?
The InChIKey is LWGMAGAUNKDNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5OS/c1-18(2,3)21-16(25)23-9-8-13-14(10-23)26-17-20-15(22-24(13)17)11-4-6-12(19)7-5-11/h4-7H,8-10H2,1-3H3,(H,21,25).
What are the key properties of N-tert-butyl-4-(4-fluorophenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide?
N-tert-butyl-4-(4-fluorophenyl)-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 373.46 g/mol, XLogP of 3.46, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-(4-fluorophenyl)-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 53080018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).