(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

C22H28N4OS — CID 100856702

IUPAC(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
SMILESCc1cccc(C)c1NC(=O)[C@H](C)Sc1nnc2c(n1)[C@@]1(C)CC[C@H]2C1(C)C
InChIInChI=1S/C22H28N4OS/c1-12-8-7-9-13(2)16(12)23-19(27)14(3)28-20-24-18-17(25-26-20)15-10-11-22(18,6)21(15,4)5/h7-9,14-15H,10-11H2,1-6H3,(H,23,27)/t14-,15+,22+/m0/s1
InChIKeyHYBSWXMRQOAMFV-SMASLZHESA-N
MW396.56 g/mol
LogP4.78
Rot. Bonds4

About (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

(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 (PubChem CID 100856702) has the molecular formula C22H28N4OS and a molecular weight of 396.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID100856702
Molecular FormulaC22H28N4OS
Molecular Weight396.56 g/mol
Exact Mass396.20
IUPAC Name(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
SMILESCc1cccc(C)c1NC(=O)[C@H](C)Sc1nnc2c(n1)[C@@]1(C)CC[C@H]2C1(C)C
InChIInChI=1S/C22H28N4OS/c1-12-8-7-9-13(2)16(12)23-19(27)14(3)28-20-24-18-17(25-26-20)15-10-11-22(18,6)21(15,4)5/h7-9,14-15H,10-11H2,1-6H3,(H,23,27)/t14-,15+,22+/m0/s1
InChIKeyHYBSWXMRQOAMFV-SMASLZHESA-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-(2,6-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 with MolForge

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Related Compounds

(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
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
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
(2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,6-dimethylphenyl)propanamide
CID 865761
(2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 8985929
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
2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 55421097
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
(2R)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 8959742
(2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 8959853
2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,6-dimethylphenyl)propanamide
CID 3221524
ethyl 4-amino-2-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 3167465

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cccc(C)c1NC(=O)[C@H](C)Sc1nnc2c(n1)[C@@]1(C)CC[C@H]2C1(C)C.
What is the InChIKey of (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?
The InChIKey is HYBSWXMRQOAMFV-SMASLZHESA-N. The full InChI is InChI=1S/C22H28N4OS/c1-12-8-7-9-13(2)16(12)23-19(27)14(3)28-20-24-18-17(25-26-20)15-10-11-22(18,6)21(15,4)5/h7-9,14-15H,10-11H2,1-6H3,(H,23,27)/t14-,15+,22+/m0/s1.
What are the key properties of (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?
(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 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-(2,6-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 is sourced from PubChem (CID 100856702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).