N-[4-(4-methyl-13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2,5,11-tetraene-9-carbonyl)phenyl]cyclohexanecarboxamide

C24H26N4O2S — CID 19699114

IUPACN-[4-(4-methyl-13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2,5,11-tetraene-9-carbonyl)phenyl]cyclohexanecarboxamide
SMILESCn1cc2c(n1)-c1sccc1N(C(=O)c1ccc(NC(=O)C3CCCCC3)cc1)CC2
InChIInChI=1S/C24H26N4O2S/c1-27-15-18-11-13-28(20-12-14-31-22(20)21(18)26-27)24(30)17-7-9-19(10-8-17)25-23(29)16-5-3-2-4-6-16/h7-10,12,14-16H,2-6,11,13H2,1H3,(H,25,29)
InChIKeyMATNAGUVHYFKBR-UHFFFAOYSA-N
MW434.57 g/mol
LogP4.87
Rot. Bonds3

About N-[4-(4-methyl-13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2,5,11-tetraene-9-carbonyl)phenyl]cyclohexanecarboxamide

N-[4-(4-methyl-13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2,5,11-tetraene-9-carbonyl)phenyl]cyclohexanecarboxamide (PubChem CID 19699114) has the molecular formula C24H26N4O2S and a molecular weight of 434.57 g/mol. Its IUPAC name is N-[4-(4-methyl-13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2,5,11-tetraene-9-carbonyl)phenyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[4-(4-methyl-13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2,5,11-tetraene-9-carbonyl)phenyl]cyclohexanecarboxamide
PubChem CID19699114
Molecular FormulaC24H26N4O2S
Molecular Weight434.57 g/mol
Exact Mass434.18
IUPAC NameN-[4-(4-methyl-13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2,5,11-tetraene-9-carbonyl)phenyl]cyclohexanecarboxamide
SMILESCn1cc2c(n1)-c1sccc1N(C(=O)c1ccc(NC(=O)C3CCCCC3)cc1)CC2
InChIInChI=1S/C24H26N4O2S/c1-27-15-18-11-13-28(20-12-14-31-22(20)21(18)26-27)24(30)17-7-9-19(10-8-17)25-23(29)16-5-3-2-4-6-16/h7-10,12,14-16H,2-6,11,13H2,1H3,(H,25,29)
InChIKeyMATNAGUVHYFKBR-UHFFFAOYSA-N
XLogP4.87
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[4-(4-methyl-13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2,5,11-tetraene-9-carbonyl)phenyl]cyclohexanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methyl-13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2,5,11-tetraene-9-carbonyl)phenyl]cyclohexanecarboxamide?
The IUPAC name of N-[4-(4-methyl-13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2,5,11-tetraene-9-carbonyl)phenyl]cyclohexanecarboxamide (CID 19699114) is N-[4-(4-methyl-13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2,5,11-tetraene-9-carbonyl)phenyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[4-(4-methyl-13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2,5,11-tetraene-9-carbonyl)phenyl]cyclohexanecarboxamide?
The canonical SMILES for N-[4-(4-methyl-13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2,5,11-tetraene-9-carbonyl)phenyl]cyclohexanecarboxamide is Cn1cc2c(n1)-c1sccc1N(C(=O)c1ccc(NC(=O)C3CCCCC3)cc1)CC2.
What is the InChIKey of N-[4-(4-methyl-13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2,5,11-tetraene-9-carbonyl)phenyl]cyclohexanecarboxamide?
The InChIKey is MATNAGUVHYFKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2S/c1-27-15-18-11-13-28(20-12-14-31-22(20)21(18)26-27)24(30)17-7-9-19(10-8-17)25-23(29)16-5-3-2-4-6-16/h7-10,12,14-16H,2-6,11,13H2,1H3,(H,25,29).
What are the key properties of N-[4-(4-methyl-13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2,5,11-tetraene-9-carbonyl)phenyl]cyclohexanecarboxamide?
N-[4-(4-methyl-13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2,5,11-tetraene-9-carbonyl)phenyl]cyclohexanecarboxamide has a molecular weight of 434.57 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methyl-13-thia-3,4,9-triazatricyclo[8.3.0.02,6]trideca-1(10),2,5,11-tetraene-9-carbonyl)phenyl]cyclohexanecarboxamide is sourced from PubChem (CID 19699114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).