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

C21H26N4OS — CID 6403124

IUPACN-(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
SMILESCc1ccc(C)c(NC(=O)CSc2nnc3c(n2)[C@@]2(C)CC[C@@H]3C2(C)C)c1
InChIInChI=1S/C21H26N4OS/c1-12-6-7-13(2)15(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)/t14-,21+/m0/s1
InChIKeyAPVDTWGFEJNJGH-LHSJRXKWSA-N
MW382.53 g/mol
LogP4.39
Rot. Bonds4

About 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

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 (PubChem CID 6403124) has the molecular formula C21H26N4OS and a molecular weight of 382.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID6403124
Molecular FormulaC21H26N4OS
Molecular Weight382.53 g/mol
Exact Mass382.18
IUPAC NameN-(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
SMILESCc1ccc(C)c(NC(=O)CSc2nnc3c(n2)[C@@]2(C)CC[C@@H]3C2(C)C)c1
InChIInChI=1S/C21H26N4OS/c1-12-6-7-13(2)15(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)/t14-,21+/m0/s1
InChIKeyAPVDTWGFEJNJGH-LHSJRXKWSA-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-(2,5-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 with MolForge

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Related Compounds

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
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
1-(2,4-dimethylphenyl)-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]ethanone
CID 22489851
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-(3-acetylphenyl)-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]acetamide
CID 6403022
(2S)-N-(2,4-dimethylphenyl)-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]propanamide
CID 23309867
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
(2S)-N-(2,6-dimethylphenyl)-2-[[(1S,8S)-8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl]sulfanyl]propanamide
CID 100856702
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
2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 16587654
N-(2,5-dimethylphenyl)-2-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 6402949
2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 6411915

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(C)c(NC(=O)CSc2nnc3c(n2)[C@@]2(C)CC[C@@H]3C2(C)C)c1.
What is the InChIKey of 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?
The InChIKey is APVDTWGFEJNJGH-LHSJRXKWSA-N. The full InChI is InChI=1S/C21H26N4OS/c1-12-6-7-13(2)15(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)/t14-,21+/m0/s1.
What are the key properties of 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?
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 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-(2,5-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 is sourced from PubChem (CID 6403124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).