(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

C22H28N4OS — CID 23309867

IUPAC(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
SMILESCc1ccc(NC(=O)[C@H](C)Sc2nnc3c(n2)[C@]2(C)CC[C@@H]3C2(C)C)c(C)c1
InChIInChI=1S/C22H28N4OS/c1-12-7-8-16(13(2)11-12)23-19(27)14(3)28-20-24-18-17(25-26-20)15-9-10-22(18,6)21(15,4)5/h7-8,11,14-15H,9-10H2,1-6H3,(H,23,27)/t14-,15-,22-/m0/s1
InChIKeyHUGYMRCSEVANHW-DFFLPILJSA-N
MW396.56 g/mol
LogP4.78
Rot. Bonds4

About (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

(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 (PubChem CID 23309867) has the molecular formula C22H28N4OS and a molecular weight of 396.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23309867
Molecular FormulaC22H28N4OS
Molecular Weight396.56 g/mol
Exact Mass396.20
IUPAC Name(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
SMILESCc1ccc(NC(=O)[C@H](C)Sc2nnc3c(n2)[C@]2(C)CC[C@@H]3C2(C)C)c(C)c1
InChIInChI=1S/C22H28N4OS/c1-12-7-8-16(13(2)11-12)23-19(27)14(3)28-20-24-18-17(25-26-20)15-9-10-22(18,6)21(15,4)5/h7-8,11,14-15H,9-10H2,1-6H3,(H,23,27)/t14-,15-,22-/m0/s1
InChIKeyHUGYMRCSEVANHW-DFFLPILJSA-N
XLogP4.78
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
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
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
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)propanamide
CID 51318277
5-[(2S)-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]propanoyl]-1,3-dihydroindol-2-one
CID 22489849
(2R)-2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(2,4-dimethylphenyl)propanamide
CID 863594
N-(2,4-dimethylphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51318164
(2S)-N-(2,4-dimethylphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8553850
ethyl 4-amino-2-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 3168505
N-(2,4-dimethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51236371
(2R)-N-(2,4-dimethylphenyl)-2-phenylsulfanylpropanamide
CID 846798

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(NC(=O)[C@H](C)Sc2nnc3c(n2)[C@]2(C)CC[C@@H]3C2(C)C)c(C)c1.
What is the InChIKey of (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?
The InChIKey is HUGYMRCSEVANHW-DFFLPILJSA-N. The full InChI is InChI=1S/C22H28N4OS/c1-12-7-8-16(13(2)11-12)23-19(27)14(3)28-20-24-18-17(25-26-20)15-9-10-22(18,6)21(15,4)5/h7-8,11,14-15H,9-10H2,1-6H3,(H,23,27)/t14-,15-,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 396.56 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 23309867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).