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

C27H37N5O2S — CID 126739243

IUPACN-[4-(1-adamantyl)phenyl]-2-[[4-ethyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C27H37N5O2S/c1-2-32-24(17-31-7-9-34-10-8-31)29-30-26(32)35-18-25(33)28-23-5-3-22(4-6-23)27-14-19-11-20(15-27)13-21(12-19)16-27/h3-6,19-21H,2,7-18H2,1H3,(H,28,33)
InChIKeyWIPRCGBNDFLPFH-UHFFFAOYSA-N
MW495.69 g/mol
LogP4.33
Rot. Bonds8

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

N-[4-(1-adamantyl)phenyl]-2-[[4-ethyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 126739243) has the molecular formula C27H37N5O2S and a molecular weight of 495.69 g/mol. Its IUPAC name is N-[4-(1-adamantyl)phenyl]-2-[[4-ethyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(1-adamantyl)phenyl]-2-[[4-ethyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID126739243
Molecular FormulaC27H37N5O2S
Molecular Weight495.69 g/mol
Exact Mass495.27
IUPAC NameN-[4-(1-adamantyl)phenyl]-2-[[4-ethyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C27H37N5O2S/c1-2-32-24(17-31-7-9-34-10-8-31)29-30-26(32)35-18-25(33)28-23-5-3-22(4-6-23)27-14-19-11-20(15-27)13-21(12-19)16-27/h3-6,19-21H,2,7-18H2,1H3,(H,28,33)
InChIKeyWIPRCGBNDFLPFH-UHFFFAOYSA-N
XLogP4.33
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.69
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-[4-(1-adamantyl)phenyl]-2-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126211313
2-[[4-ethyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 18774447
2-[[4-ethyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 2994135
2-[[4-ethyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 18773552
N-(4-chlorophenyl)-2-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1088677
N-(4-ethylphenyl)-2-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1211198
N-(1-adamantyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8838185
N-(4-ethoxyphenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8838249
N-(3,4-dichlorophenyl)-2-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1088767
N-[4-(1-adamantyl)phenyl]-3-(morpholin-4-ylmethyl)benzamide
CID 38016726
2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(morpholin-4-ylmethyl)phenyl]acetamide
CID 46606542
4-[[2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N,N-dimethylbenzamide
CID 8905024

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-adamantyl)phenyl]-2-[[4-ethyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[4-(1-adamantyl)phenyl]-2-[[4-ethyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 126739243) is N-[4-(1-adamantyl)phenyl]-2-[[4-ethyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[4-(1-adamantyl)phenyl]-2-[[4-ethyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[4-(1-adamantyl)phenyl]-2-[[4-ethyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of N-[4-(1-adamantyl)phenyl]-2-[[4-ethyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is WIPRCGBNDFLPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O2S/c1-2-32-24(17-31-7-9-34-10-8-31)29-30-26(32)35-18-25(33)28-23-5-3-22(4-6-23)27-14-19-11-20(15-27)13-21(12-19)16-27/h3-6,19-21H,2,7-18H2,1H3,(H,28,33).
What are the key properties of N-[4-(1-adamantyl)phenyl]-2-[[4-ethyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[4-(1-adamantyl)phenyl]-2-[[4-ethyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 495.69 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-adamantyl)phenyl]-2-[[4-ethyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 126739243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).