N-[(1S)-1-(1-adamantyl)ethyl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C24H32N4OS — CID 7914334

IUPACN-[(1S)-1-(1-adamantyl)ethyl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1ccc(-c2nc(SCC(=O)N[C@@H](C)C34CC5CC(CC(C5)C3)C4)n[nH]2)cc1
InChIInChI=1S/C24H32N4OS/c1-3-16-4-6-20(7-5-16)22-26-23(28-27-22)30-14-21(29)25-15(2)24-11-17-8-18(12-24)10-19(9-17)13-24/h4-7,15,17-19H,3,8-14H2,1-2H3,(H,25,29)(H,26,27,28)/t15-,17?,18?,19?,24?/m0/s1
InChIKeyFYFBBKSFSNKNHE-AAUBKWPISA-N
MW424.61 g/mol
LogP4.85
Rot. Bonds7

About N-[(1S)-1-(1-adamantyl)ethyl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(1S)-1-(1-adamantyl)ethyl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 7914334) has the molecular formula C24H32N4OS and a molecular weight of 424.61 g/mol. Its IUPAC name is N-[(1S)-1-(1-adamantyl)ethyl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(1-adamantyl)ethyl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID7914334
Molecular FormulaC24H32N4OS
Molecular Weight424.61 g/mol
Exact Mass424.23
IUPAC NameN-[(1S)-1-(1-adamantyl)ethyl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1ccc(-c2nc(SCC(=O)N[C@@H](C)C34CC5CC(CC(C5)C3)C4)n[nH]2)cc1
InChIInChI=1S/C24H32N4OS/c1-3-16-4-6-20(7-5-16)22-26-23(28-27-22)30-14-21(29)25-15(2)24-11-17-8-18(12-24)10-19(9-17)13-24/h4-7,15,17-19H,3,8-14H2,1-2H3,(H,25,29)(H,26,27,28)/t15-,17?,18?,19?,24?/m0/s1
InChIKeyFYFBBKSFSNKNHE-AAUBKWPISA-N
XLogP4.85
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.61
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(1-adamantyl)ethyl]-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4823528
N-[(1R)-1-(4-ethylphenyl)ethyl]-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7722874
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(furan-2-yl)ethyl]acetamide
CID 8885286
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 7537941
N-[(1R)-1-(2-chlorophenyl)ethyl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7538569
2-[ethyl-[2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-propan-2-ylacetamide
CID 17445468
N-(3-ethylphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7557618
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2668149
N-[1-(1-adamantyl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
CID 4991617
N-(4-ethylphenyl)-2-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 22579674
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide
CID 24527221
N-(1-cyanocycloheptyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55538676

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1-adamantyl)ethyl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(1S)-1-(1-adamantyl)ethyl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 7914334) is N-[(1S)-1-(1-adamantyl)ethyl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(1S)-1-(1-adamantyl)ethyl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(1S)-1-(1-adamantyl)ethyl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCc1ccc(-c2nc(SCC(=O)N[C@@H](C)C34CC5CC(CC(C5)C3)C4)n[nH]2)cc1.
What is the InChIKey of N-[(1S)-1-(1-adamantyl)ethyl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is FYFBBKSFSNKNHE-AAUBKWPISA-N. The full InChI is InChI=1S/C24H32N4OS/c1-3-16-4-6-20(7-5-16)22-26-23(28-27-22)30-14-21(29)25-15(2)24-11-17-8-18(12-24)10-19(9-17)13-24/h4-7,15,17-19H,3,8-14H2,1-2H3,(H,25,29)(H,26,27,28)/t15-,17?,18?,19?,24?/m0/s1.
What are the key properties of N-[(1S)-1-(1-adamantyl)ethyl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(1S)-1-(1-adamantyl)ethyl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 424.61 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1-adamantyl)ethyl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 7914334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).