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

C20H31N5O2S — CID 8838185

IUPACN-(1-adamantyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1N1CCOCC1
InChIInChI=1S/C20H31N5O2S/c1-2-25-18(24-3-5-27-6-4-24)22-23-19(25)28-13-17(26)21-20-10-14-7-15(11-20)9-16(8-14)12-20/h14-16H,2-13H2,1H3,(H,21,26)
InChIKeyQDLGPWZPIRWUCU-UHFFFAOYSA-N
MW405.57 g/mol
LogP2.31
Rot. Bonds6

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

N-(1-adamantyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 8838185) has the molecular formula C20H31N5O2S and a molecular weight of 405.57 g/mol. Its IUPAC name is N-(1-adamantyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID8838185
Molecular FormulaC20H31N5O2S
Molecular Weight405.57 g/mol
Exact Mass405.22
IUPAC NameN-(1-adamantyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1N1CCOCC1
InChIInChI=1S/C20H31N5O2S/c1-2-25-18(24-3-5-27-6-4-24)22-23-19(25)28-13-17(26)21-20-10-14-7-15(11-20)9-16(8-14)12-20/h14-16H,2-13H2,1H3,(H,21,26)
InChIKeyQDLGPWZPIRWUCU-UHFFFAOYSA-N
XLogP2.31
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.57
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(1-adamantyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide with MolForge

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Related Compounds

2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylbutan-2-yl)acetamide
CID 51209899
2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylbutyl)acetamide
CID 8838297
N-(1-adamantyl)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7681754
2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxypropyl)acetamide
CID 9378579
2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 8838317
N'-[2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
CID 8838351
4-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one
CID 78815295
N-(3,4-dichlorophenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8838182
2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-iodophenyl)acetamide
CID 27762979
2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-thiophen-2-ylethyl)acetamide
CID 78812297
2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 87019017
2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 8838194

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(1-adamantyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 8838185) is N-(1-adamantyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1-adamantyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1-adamantyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCn1c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1N1CCOCC1.
What is the InChIKey of N-(1-adamantyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is QDLGPWZPIRWUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O2S/c1-2-25-18(24-3-5-27-6-4-24)22-23-19(25)28-13-17(26)21-20-10-14-7-15(11-20)9-16(8-14)12-20/h14-16H,2-13H2,1H3,(H,21,26).
What are the key properties of N-(1-adamantyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(1-adamantyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 405.57 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 8838185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).