N-[(1S)-1-(1-adamantyl)ethyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide

C22H31NOS — CID 7929243

IUPACN-[(1S)-1-(1-adamantyl)ethyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
SMILESCc1cccc(CSCC(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C22H31NOS/c1-15-4-3-5-17(6-15)13-25-14-21(24)23-16(2)22-10-18-7-19(11-22)9-20(8-18)12-22/h3-6,16,18-20H,7-14H2,1-2H3,(H,23,24)/t16-,18?,19?,20?,22?/m0/s1
InChIKeyDVACATUHDKGWGP-VXRQLKRISA-N
MW357.56 g/mol
LogP4.95
Rot. Bonds6

About N-[(1S)-1-(1-adamantyl)ethyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide

N-[(1S)-1-(1-adamantyl)ethyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide (PubChem CID 7929243) has the molecular formula C22H31NOS and a molecular weight of 357.56 g/mol. Its IUPAC name is N-[(1S)-1-(1-adamantyl)ethyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(1-adamantyl)ethyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
PubChem CID7929243
Molecular FormulaC22H31NOS
Molecular Weight357.56 g/mol
Exact Mass357.21
IUPAC NameN-[(1S)-1-(1-adamantyl)ethyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
SMILESCc1cccc(CSCC(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C22H31NOS/c1-15-4-3-5-17(6-15)13-25-14-21(24)23-16(2)22-10-18-7-19(11-22)9-20(8-18)12-22/h3-6,16,18-20H,7-14H2,1-2H3,(H,23,24)/t16-,18?,19?,20?,22?/m0/s1
InChIKeyDVACATUHDKGWGP-VXRQLKRISA-N
XLogP4.95
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.56
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1R)-1-(1-adamantyl)ethyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 7929244
N-(3-methylbutan-2-yl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 78786783
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-methylbenzoate
CID 7382043
2-[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl]sulfanylacetic acid
CID 115569418
3-methyl-2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]pentanamide
CID 86976228
N-[1-(3,4-dimethylphenyl)ethyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 132651277
N-(2-hydroxy-1-phenylethyl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 110931174
2-[(3-methylphenyl)methylsulfanyl]-N-(3-methyl-2-propan-2-ylbutyl)acetamide
CID 102914560
2-[(3-methylphenyl)methylsulfanyl]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 103722961
2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]hexanoic acid
CID 43387082
N-[1-(1-adamantyl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
CID 4991617
N-[(1S)-1-(1-adamantyl)ethyl]-2-(3,4-difluorophenyl)sulfanylacetamide
CID 7737036

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1-adamantyl)ethyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide?
The IUPAC name of N-[(1S)-1-(1-adamantyl)ethyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide (CID 7929243) is N-[(1S)-1-(1-adamantyl)ethyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[(1S)-1-(1-adamantyl)ethyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-[(1S)-1-(1-adamantyl)ethyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide is Cc1cccc(CSCC(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of N-[(1S)-1-(1-adamantyl)ethyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide?
The InChIKey is DVACATUHDKGWGP-VXRQLKRISA-N. The full InChI is InChI=1S/C22H31NOS/c1-15-4-3-5-17(6-15)13-25-14-21(24)23-16(2)22-10-18-7-19(11-22)9-20(8-18)12-22/h3-6,16,18-20H,7-14H2,1-2H3,(H,23,24)/t16-,18?,19?,20?,22?/m0/s1.
What are the key properties of N-[(1S)-1-(1-adamantyl)ethyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide?
N-[(1S)-1-(1-adamantyl)ethyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide has a molecular weight of 357.56 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1-adamantyl)ethyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 7929243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).