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

C22H21N5O3S — CID 53079884

IUPACN,4-bis(4-methoxyphenyl)-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(OC)cc5)nn34)C2)cc1
InChIInChI=1S/C22H21N5O3S/c1-29-16-7-3-14(4-8-16)20-24-22-27(25-20)18-11-12-26(13-19(18)31-22)21(28)23-15-5-9-17(30-2)10-6-15/h3-10H,11-13H2,1-2H3,(H,23,28)
InChIKeyFTGDNJDJYVXJOO-UHFFFAOYSA-N
MW435.51 g/mol
LogP4.07
Rot. Bonds4

About 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

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 (PubChem CID 53079884) has the molecular formula C22H21N5O3S and a molecular weight of 435.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN,4-bis(4-methoxyphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide
PubChem CID53079884
Molecular FormulaC22H21N5O3S
Molecular Weight435.51 g/mol
Exact Mass435.14
IUPAC NameN,4-bis(4-methoxyphenyl)-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(OC)cc5)nn34)C2)cc1
InChIInChI=1S/C22H21N5O3S/c1-29-16-7-3-14(4-8-16)20-24-22-27(25-20)18-11-12-26(13-19(18)31-22)21(28)23-15-5-9-17(30-2)10-6-15/h3-10H,11-13H2,1-2H3,(H,23,28)
InChIKeyFTGDNJDJYVXJOO-UHFFFAOYSA-N
XLogP4.07
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-(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
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-(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-(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-(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
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-(2-methoxyethyl)-4-phenyl-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide
CID 53080129
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(NC(=O)N2CCc3c(sc4nc(-c5ccc(OC)cc5)nn34)C2)cc1.
What is the InChIKey of 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?
The InChIKey is FTGDNJDJYVXJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S/c1-29-16-7-3-14(4-8-16)20-24-22-27(25-20)18-11-12-26(13-19(18)31-22)21(28)23-15-5-9-17(30-2)10-6-15/h3-10H,11-13H2,1-2H3,(H,23,28).
What are the key properties of 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?
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 has a molecular weight of 435.51 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53079884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).