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

C22H20ClN5OS — CID 53080040

IUPACN-(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
SMILESCc1ccc(-c2nc3sc4c(n3n2)CCN(C(=O)Nc2cc(Cl)ccc2C)C4)cc1
InChIInChI=1S/C22H20ClN5OS/c1-13-3-6-15(7-4-13)20-25-22-28(26-20)18-9-10-27(12-19(18)30-22)21(29)24-17-11-16(23)8-5-14(17)2/h3-8,11H,9-10,12H2,1-2H3,(H,24,29)
InChIKeyJMMSWTMFIVQJMZ-UHFFFAOYSA-N
MW437.96 g/mol
LogP5.32
Rot. Bonds2

About 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

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 (PubChem CID 53080040) has the molecular formula C22H20ClN5OS and a molecular weight of 437.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID53080040
Molecular FormulaC22H20ClN5OS
Molecular Weight437.96 g/mol
Exact Mass437.11
IUPAC NameN-(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
SMILESCc1ccc(-c2nc3sc4c(n3n2)CCN(C(=O)Nc2cc(Cl)ccc2C)C4)cc1
InChIInChI=1S/C22H20ClN5OS/c1-13-3-6-15(7-4-13)20-25-22-28(26-20)18-9-10-27(12-19(18)30-22)21(29)24-17-11-16(23)8-5-14(17)2/h3-8,11H,9-10,12H2,1-2H3,(H,24,29)
InChIKeyJMMSWTMFIVQJMZ-UHFFFAOYSA-N
XLogP5.32
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.96
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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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-(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-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
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-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-(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-(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-(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,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-(5-chloro-2-methylphenyl)-2-phenyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxamide
CID 46297458
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
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-(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-c2nc3sc4c(n3n2)CCN(C(=O)Nc2cc(Cl)ccc2C)C4)cc1.
What is the InChIKey of 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?
The InChIKey is JMMSWTMFIVQJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5OS/c1-13-3-6-15(7-4-13)20-25-22-28(26-20)18-9-10-27(12-19(18)30-22)21(29)24-17-11-16(23)8-5-14(17)2/h3-8,11H,9-10,12H2,1-2H3,(H,24,29).
What are the key properties of 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?
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 has a molecular weight of 437.96 g/mol, XLogP of 5.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53080040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).