N-(2,4-dimethylphenyl)-2-[(8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl)sulfanyl]acetamide

C21H26N4OS — CID 6411151

IUPACN-(2,4-dimethylphenyl)-2-[(8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl)sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nnc3c(n2)C2(C)CCC3C2(C)C)c(C)c1
InChIInChI=1S/C21H26N4OS/c1-12-6-7-15(13(2)10-12)22-16(26)11-27-19-23-18-17(24-25-19)14-8-9-21(18,5)20(14,3)4/h6-7,10,14H,8-9,11H2,1-5H3,(H,22,26)
InChIKeyXXQKEIOQSLYDIE-UHFFFAOYSA-N
MW382.53 g/mol
LogP4.39
Rot. Bonds4

About N-(2,4-dimethylphenyl)-2-[(8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl)sulfanyl]acetamide

N-(2,4-dimethylphenyl)-2-[(8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl)sulfanyl]acetamide (PubChem CID 6411151) has the molecular formula C21H26N4OS and a molecular weight of 382.53 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-2-[(8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-2-[(8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl)sulfanyl]acetamide
PubChem CID6411151
Molecular FormulaC21H26N4OS
Molecular Weight382.53 g/mol
Exact Mass382.18
IUPAC NameN-(2,4-dimethylphenyl)-2-[(8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl)sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nnc3c(n2)C2(C)CCC3C2(C)C)c(C)c1
InChIInChI=1S/C21H26N4OS/c1-12-6-7-15(13(2)10-12)22-16(26)11-27-19-23-18-17(24-25-19)14-8-9-21(18,5)20(14,3)4/h6-7,10,14H,8-9,11H2,1-5H3,(H,22,26)
InChIKeyXXQKEIOQSLYDIE-UHFFFAOYSA-N
XLogP4.39
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(2,4-dimethylphenyl)-2-[(8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl)sulfanyl]acetamide with MolForge

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Related Compounds

N-(2,5-dimethylphenyl)-2-[[(1R,8S)-8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl]sulfanyl]acetamide
CID 6403124
1-(2,4-dimethylphenyl)-2-[[(1S,8R)-8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl]sulfanyl]ethanone
CID 7477292
N-(2-methoxyphenyl)-2-[[(1R,8R)-8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl]sulfanyl]acetamide
CID 23304999
N-[4-[2-[[(1R,8S)-8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl]sulfanyl]acetyl]phenyl]propanamide
CID 7477271
2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 6411915
1-(5-chloro-2-methoxyphenyl)-2-[(8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl)sulfanyl]ethanone
CID 6486737
5-[2-[(8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl)sulfanyl]acetyl]-1,3-dihydroindol-2-one
CID 6492895
N-(2,4-dimethylphenyl)-2-(2,5-dimethylphenyl)sulfanylacetamide
CID 24679630
N-(2,4-dimethylphenyl)-2-(4-methylphenyl)sulfanylacetamide
CID 734052
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 724543
2-cyclopentylsulfanyl-N-(2,4-dimethylphenyl)acetamide
CID 6456804
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-(2,4-dimethylphenyl)acetamide
CID 18098914

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-2-[(8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl)sulfanyl]acetamide?
The IUPAC name of N-(2,4-dimethylphenyl)-2-[(8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl)sulfanyl]acetamide (CID 6411151) is N-(2,4-dimethylphenyl)-2-[(8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-2-[(8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-2-[(8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl)sulfanyl]acetamide is Cc1ccc(NC(=O)CSc2nnc3c(n2)C2(C)CCC3C2(C)C)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-2-[(8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl)sulfanyl]acetamide?
The InChIKey is XXQKEIOQSLYDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4OS/c1-12-6-7-15(13(2)10-12)22-16(26)11-27-19-23-18-17(24-25-19)14-8-9-21(18,5)20(14,3)4/h6-7,10,14H,8-9,11H2,1-5H3,(H,22,26).
What are the key properties of N-(2,4-dimethylphenyl)-2-[(8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl)sulfanyl]acetamide?
N-(2,4-dimethylphenyl)-2-[(8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl)sulfanyl]acetamide has a molecular weight of 382.53 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-2-[(8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl)sulfanyl]acetamide is sourced from PubChem (CID 6411151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).