(2S)-2-(1-adamantylsulfanyl)-N-(2,4,6-trimethylphenyl)propanamide

C22H31NOS — CID 8513385

IUPAC(2S)-2-(1-adamantylsulfanyl)-N-(2,4,6-trimethylphenyl)propanamide
SMILESCc1cc(C)c(NC(=O)[C@H](C)SC23CC4CC(CC(C4)C2)C3)c(C)c1
InChIInChI=1S/C22H31NOS/c1-13-5-14(2)20(15(3)6-13)23-21(24)16(4)25-22-10-17-7-18(11-22)9-19(8-17)12-22/h5-6,16-19H,7-12H2,1-4H3,(H,23,24)/t16-,17?,18?,19?,22?/m0/s1
InChIKeyVWPZOLXRXWPWNW-RMJOCGACSA-N
MW357.56 g/mol
LogP5.64
Rot. Bonds4

About (2S)-2-(1-adamantylsulfanyl)-N-(2,4,6-trimethylphenyl)propanamide

(2S)-2-(1-adamantylsulfanyl)-N-(2,4,6-trimethylphenyl)propanamide (PubChem CID 8513385) has the molecular formula C22H31NOS and a molecular weight of 357.56 g/mol. Its IUPAC name is (2S)-2-(1-adamantylsulfanyl)-N-(2,4,6-trimethylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(1-adamantylsulfanyl)-N-(2,4,6-trimethylphenyl)propanamide
PubChem CID8513385
Molecular FormulaC22H31NOS
Molecular Weight357.56 g/mol
Exact Mass357.21
IUPAC Name(2S)-2-(1-adamantylsulfanyl)-N-(2,4,6-trimethylphenyl)propanamide
SMILESCc1cc(C)c(NC(=O)[C@H](C)SC23CC4CC(CC(C4)C2)C3)c(C)c1
InChIInChI=1S/C22H31NOS/c1-13-5-14(2)20(15(3)6-13)23-21(24)16(4)25-22-10-17-7-18(11-22)9-19(8-17)12-22/h5-6,16-19H,7-12H2,1-4H3,(H,23,24)/t16-,17?,18?,19?,22?/m0/s1
InChIKeyVWPZOLXRXWPWNW-RMJOCGACSA-N
XLogP5.64
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.56
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-(1-adamantylsulfanyl)-N-(2-fluorophenyl)propanamide
CID 8513195
2-[[(2S)-2-(1-adamantylsulfanyl)propanoyl]amino]thiophene-3-carboxamide
CID 8514010
(2S)-2-(1-adamantylsulfanyl)-N-[3-(dimethylsulfamoyl)phenyl]propanamide
CID 8513429
2-(2-hydroxyethylsulfanyl)-N-(2,4,6-trimethylphenyl)propanamide
CID 42912739
2-[[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl]-methylamino]-N-(2,4,6-trimethylphenyl)acetamide
CID 9339770
(2S)-2-[(4-bromophenyl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
CID 2542823
(2R)-2-amino-3-methyl-N-(2,4,6-trimethylphenyl)butanamide
CID 79011703
2-cyano-N-(2,4,6-trimethylphenyl)propanamide
CID 55207019
1-[(2,4,6-trimethylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62095203
1-(1-adamantyl)-3-(2-chloro-4,6-dimethylphenyl)urea
CID 108896066
(2R)-2-(3,4-difluorophenyl)sulfanyl-N-(2,4,6-trimethylphenyl)propanamide
CID 7737186
(2S)-2-(3,4-difluorophenyl)sulfanyl-N-(2,4,6-trimethylphenyl)propanamide
CID 7737187

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-adamantylsulfanyl)-N-(2,4,6-trimethylphenyl)propanamide?
The IUPAC name of (2S)-2-(1-adamantylsulfanyl)-N-(2,4,6-trimethylphenyl)propanamide (CID 8513385) is (2S)-2-(1-adamantylsulfanyl)-N-(2,4,6-trimethylphenyl)propanamide.
What is the SMILES notation for (2S)-2-(1-adamantylsulfanyl)-N-(2,4,6-trimethylphenyl)propanamide?
The canonical SMILES for (2S)-2-(1-adamantylsulfanyl)-N-(2,4,6-trimethylphenyl)propanamide is Cc1cc(C)c(NC(=O)[C@H](C)SC23CC4CC(CC(C4)C2)C3)c(C)c1.
What is the InChIKey of (2S)-2-(1-adamantylsulfanyl)-N-(2,4,6-trimethylphenyl)propanamide?
The InChIKey is VWPZOLXRXWPWNW-RMJOCGACSA-N. The full InChI is InChI=1S/C22H31NOS/c1-13-5-14(2)20(15(3)6-13)23-21(24)16(4)25-22-10-17-7-18(11-22)9-19(8-17)12-22/h5-6,16-19H,7-12H2,1-4H3,(H,23,24)/t16-,17?,18?,19?,22?/m0/s1.
What are the key properties of (2S)-2-(1-adamantylsulfanyl)-N-(2,4,6-trimethylphenyl)propanamide?
(2S)-2-(1-adamantylsulfanyl)-N-(2,4,6-trimethylphenyl)propanamide has a molecular weight of 357.56 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-adamantylsulfanyl)-N-(2,4,6-trimethylphenyl)propanamide is sourced from PubChem (CID 8513385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).