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

C23H23N5OS — CID 53080026

IUPACN-(4-ethylphenyl)-4-(4-methylphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide
SMILESCCc1ccc(NC(=O)N2CCc3c(sc4nc(-c5ccc(C)cc5)nn34)C2)cc1
InChIInChI=1S/C23H23N5OS/c1-3-16-6-10-18(11-7-16)24-22(29)27-13-12-19-20(14-27)30-23-25-21(26-28(19)23)17-8-4-15(2)5-9-17/h4-11H,3,12-14H2,1-2H3,(H,24,29)
InChIKeyRUBIXGOQCYCKEY-UHFFFAOYSA-N
MW417.54 g/mol
LogP4.92
Rot. Bonds3

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

N-(4-ethylphenyl)-4-(4-methylphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide (PubChem CID 53080026) has the molecular formula C23H23N5OS and a molecular weight of 417.54 g/mol. Its IUPAC name is N-(4-ethylphenyl)-4-(4-methylphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-4-(4-methylphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide
PubChem CID53080026
Molecular FormulaC23H23N5OS
Molecular Weight417.54 g/mol
Exact Mass417.16
IUPAC NameN-(4-ethylphenyl)-4-(4-methylphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide
SMILESCCc1ccc(NC(=O)N2CCc3c(sc4nc(-c5ccc(C)cc5)nn34)C2)cc1
InChIInChI=1S/C23H23N5OS/c1-3-16-6-10-18(11-7-16)24-22(29)27-13-12-19-20(14-27)30-23-25-21(26-28(19)23)17-8-4-15(2)5-9-17/h4-11H,3,12-14H2,1-2H3,(H,24,29)
InChIKeyRUBIXGOQCYCKEY-UHFFFAOYSA-N
XLogP4.92
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chlorophenyl)-4-(4-methylphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide
CID 53080027
N-(4-methoxyphenyl)-4-(4-methylphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide
CID 53080042
N-(3-methylphenyl)-4-(4-methylphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide
CID 53080051
N,4-bis(4-methoxyphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide
CID 53079884
N-(3-fluorophenyl)-4-(4-methylphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide
CID 53080074
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide
CID 53080063
N-[(2S)-butan-2-yl]-4-(4-methylphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide
CID 95996408
N-(2-chlorophenyl)-4-(4-methylphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide
CID 53080024
N-(3-fluoro-4-methylphenyl)-4-phenyl-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide
CID 53080107
N-(5-chloro-2-methylphenyl)-4-(4-methylphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide
CID 53080040
N-(3-chloro-4-fluorophenyl)-4-(4-fluorophenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide
CID 53079989
ethyl 2-[1-[[4-(4-methylphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carbonyl]amino]cyclohexyl]acetate
CID 53080070

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-4-(4-methylphenyl)-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-(4-ethylphenyl)-4-(4-methylphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide (CID 53080026) is N-(4-ethylphenyl)-4-(4-methylphenyl)-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-(4-ethylphenyl)-4-(4-methylphenyl)-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-(4-ethylphenyl)-4-(4-methylphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide is CCc1ccc(NC(=O)N2CCc3c(sc4nc(-c5ccc(C)cc5)nn34)C2)cc1.
What is the InChIKey of N-(4-ethylphenyl)-4-(4-methylphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide?
The InChIKey is RUBIXGOQCYCKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5OS/c1-3-16-6-10-18(11-7-16)24-22(29)27-13-12-19-20(14-27)30-23-25-21(26-28(19)23)17-8-4-15(2)5-9-17/h4-11H,3,12-14H2,1-2H3,(H,24,29).
What are the key properties of N-(4-ethylphenyl)-4-(4-methylphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide?
N-(4-ethylphenyl)-4-(4-methylphenyl)-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 417.54 g/mol, XLogP of 4.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-4-(4-methylphenyl)-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 53080026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).