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

C21H19N5OS — CID 53080025

IUPAC4-(4-methylphenyl)-N-phenyl-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide
SMILESCc1ccc(-c2nc3sc4c(n3n2)CCN(C(=O)Nc2ccccc2)C4)cc1
InChIInChI=1S/C21H19N5OS/c1-14-7-9-15(10-8-14)19-23-21-26(24-19)17-11-12-25(13-18(17)28-21)20(27)22-16-5-3-2-4-6-16/h2-10H,11-13H2,1H3,(H,22,27)
InChIKeyKJGPVUOKONKIRJ-UHFFFAOYSA-N
MW389.48 g/mol
LogP4.36
Rot. Bonds2

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

4-(4-methylphenyl)-N-phenyl-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide (PubChem CID 53080025) has the molecular formula C21H19N5OS and a molecular weight of 389.48 g/mol. Its IUPAC name is 4-(4-methylphenyl)-N-phenyl-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-methylphenyl)-N-phenyl-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide
PubChem CID53080025
Molecular FormulaC21H19N5OS
Molecular Weight389.48 g/mol
Exact Mass389.13
IUPAC Name4-(4-methylphenyl)-N-phenyl-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide
SMILESCc1ccc(-c2nc3sc4c(n3n2)CCN(C(=O)Nc2ccccc2)C4)cc1
InChIInChI=1S/C21H19N5OS/c1-14-7-9-15(10-8-14)19-23-21-26(24-19)17-11-12-25(13-18(17)28-21)20(27)22-16-5-3-2-4-6-16/h2-10H,11-13H2,1H3,(H,22,27)
InChIKeyKJGPVUOKONKIRJ-UHFFFAOYSA-N
XLogP4.36
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-N-phenyl-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-methylphenyl)-N-phenyl-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide (CID 53080025) is 4-(4-methylphenyl)-N-phenyl-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-methylphenyl)-N-phenyl-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-methylphenyl)-N-phenyl-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide is Cc1ccc(-c2nc3sc4c(n3n2)CCN(C(=O)Nc2ccccc2)C4)cc1.
What is the InChIKey of 4-(4-methylphenyl)-N-phenyl-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide?
The InChIKey is KJGPVUOKONKIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5OS/c1-14-7-9-15(10-8-14)19-23-21-26(24-19)17-11-12-25(13-18(17)28-21)20(27)22-16-5-3-2-4-6-16/h2-10H,11-13H2,1H3,(H,22,27).
What are the key properties of 4-(4-methylphenyl)-N-phenyl-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide?
4-(4-methylphenyl)-N-phenyl-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 389.48 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-N-phenyl-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 53080025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).