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

C22H21N5O2S — CID 53080042

IUPACN-(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
SMILESCOc1ccc(NC(=O)N2CCc3c(sc4nc(-c5ccc(C)cc5)nn34)C2)cc1
InChIInChI=1S/C22H21N5O2S/c1-14-3-5-15(6-4-14)20-24-22-27(25-20)18-11-12-26(13-19(18)30-22)21(28)23-16-7-9-17(29-2)10-8-16/h3-10H,11-13H2,1-2H3,(H,23,28)
InChIKeyDEIQEJBLRJZZJA-UHFFFAOYSA-N
MW419.51 g/mol
LogP4.37
Rot. Bonds3

About 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

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 (PubChem CID 53080042) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID53080042
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC NameN-(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
SMILESCOc1ccc(NC(=O)N2CCc3c(sc4nc(-c5ccc(C)cc5)nn34)C2)cc1
InChIInChI=1S/C22H21N5O2S/c1-14-3-5-15(6-4-14)20-24-22-27(25-20)18-11-12-26(13-19(18)30-22)21(28)23-16-7-9-17(29-2)10-8-16/h3-10H,11-13H2,1-2H3,(H,23,28)
InChIKeyDEIQEJBLRJZZJA-UHFFFAOYSA-N
XLogP4.37
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-(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-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
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-(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-(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
4-(4-chlorophenyl)-N-(2,5-dimethoxyphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide
CID 53079931
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-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-[(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-(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(NC(=O)N2CCc3c(sc4nc(-c5ccc(C)cc5)nn34)C2)cc1.
What is the InChIKey of 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?
The InChIKey is DEIQEJBLRJZZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S/c1-14-3-5-15(6-4-14)20-24-22-27(25-20)18-11-12-26(13-19(18)30-22)21(28)23-16-7-9-17(29-2)10-8-16/h3-10H,11-13H2,1-2H3,(H,23,28).
What are the key properties of 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?
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 has a molecular weight of 419.51 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53080042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).