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

C25H31N5O4S — CID 36700176

IUPACN-(2,5-diethoxyphenyl)-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccc(OCC)c(NC(=O)CSc2nnc(N3CCOCC3)n2-c2cccc(C)c2)c1
InChIInChI=1S/C25H31N5O4S/c1-4-33-20-9-10-22(34-5-2)21(16-20)26-23(31)17-35-25-28-27-24(29-11-13-32-14-12-29)30(25)19-8-6-7-18(3)15-19/h6-10,15-16H,4-5,11-14,17H2,1-3H3,(H,26,31)
InChIKeyDFPRVIALYHCLTR-UHFFFAOYSA-N
MW497.62 g/mol
LogP3.94
Rot. Bonds10

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

N-(2,5-diethoxyphenyl)-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 36700176) has the molecular formula C25H31N5O4S and a molecular weight of 497.62 g/mol. Its IUPAC name is N-(2,5-diethoxyphenyl)-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,5-diethoxyphenyl)-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID36700176
Molecular FormulaC25H31N5O4S
Molecular Weight497.62 g/mol
Exact Mass497.21
IUPAC NameN-(2,5-diethoxyphenyl)-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccc(OCC)c(NC(=O)CSc2nnc(N3CCOCC3)n2-c2cccc(C)c2)c1
InChIInChI=1S/C25H31N5O4S/c1-4-33-20-9-10-22(34-5-2)21(16-20)26-23(31)17-35-25-28-27-24(29-11-13-32-14-12-29)30(25)19-8-6-7-18(3)15-19/h6-10,15-16H,4-5,11-14,17H2,1-3H3,(H,26,31)
InChIKeyDFPRVIALYHCLTR-UHFFFAOYSA-N
XLogP3.94
TPSA90.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-methyl-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40659878
N-[2,6-di(propan-2-yl)phenyl]-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27762452
2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide
CID 46826118
ethyl 2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 40659833
N-(2-methoxy-5-methylphenyl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46608946
N-(3-fluorophenyl)-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27762460
N-(5-chloro-2-methoxyphenyl)-3-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 24589690
N-(2-methoxyethyl)-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40659872
N-(cyclohexylcarbamoyl)-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27762500
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-diethoxyphenyl)acetamide
CID 42161313
N-(2,6-diethylphenyl)-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 27626764
N-(4-ethoxyphenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8838249

Frequently Asked Questions

What is the IUPAC name of N-(2,5-diethoxyphenyl)-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,5-diethoxyphenyl)-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 36700176) is N-(2,5-diethoxyphenyl)-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,5-diethoxyphenyl)-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,5-diethoxyphenyl)-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCOc1ccc(OCC)c(NC(=O)CSc2nnc(N3CCOCC3)n2-c2cccc(C)c2)c1.
What is the InChIKey of N-(2,5-diethoxyphenyl)-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is DFPRVIALYHCLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4S/c1-4-33-20-9-10-22(34-5-2)21(16-20)26-23(31)17-35-25-28-27-24(29-11-13-32-14-12-29)30(25)19-8-6-7-18(3)15-19/h6-10,15-16H,4-5,11-14,17H2,1-3H3,(H,26,31).
What are the key properties of N-(2,5-diethoxyphenyl)-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2,5-diethoxyphenyl)-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 497.62 g/mol, XLogP of 3.94, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-diethoxyphenyl)-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 36700176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).