N-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C25H31N5O4S — CID 42886886

IUPACN-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccc(CNC(=O)C(C)Sc2nnc(N3CCOCC3)n2-c2ccc(C)cc2)cc1OC
InChIInChI=1S/C25H31N5O4S/c1-17-5-8-20(9-6-17)30-24(29-11-13-34-14-12-29)27-28-25(30)35-18(2)23(31)26-16-19-7-10-21(32-3)22(15-19)33-4/h5-10,15,18H,11-14,16H2,1-4H3,(H,26,31)
InChIKeyZOUURVGYAMJSTA-UHFFFAOYSA-N
MW497.62 g/mol
LogP3.23
Rot. Bonds9

About N-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 42886886) has the molecular formula C25H31N5O4S and a molecular weight of 497.62 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID42886886
Molecular FormulaC25H31N5O4S
Molecular Weight497.62 g/mol
Exact Mass497.21
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccc(CNC(=O)C(C)Sc2nnc(N3CCOCC3)n2-c2ccc(C)cc2)cc1OC
InChIInChI=1S/C25H31N5O4S/c1-17-5-8-20(9-6-17)30-24(29-11-13-34-14-12-29)27-28-25(30)35-18(2)23(31)26-16-19-7-10-21(32-3)22(15-19)33-4/h5-10,15,18H,11-14,16H2,1-4H3,(H,26,31)
InChIKeyZOUURVGYAMJSTA-UHFFFAOYSA-N
XLogP3.23
TPSA90.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-{[1-(2-methoxyphenyl)-1H-tetrazol-5-yl]sulfanyl}acetamide
CID 1262825
N-[2-(3,4-Dimethoxy-phenyl)-ethyl]-2-[1-(4-methoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetamide
CID 649879
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 1175635
N-[(3,4-dimethoxyphenyl)methyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 2085714
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]acetamide
CID 982600
N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 6485915
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]acetamide
CID 1267248
N-[2-(3,4-diethoxyphenyl)ethyl]-2-{[1-(2,4-dimethylphenyl)-1H-tetrazol-5-yl]sulfanyl}acetamide
CID 1267775
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 1175528
2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 2813135
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(3-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1039844
N-benzyl-2-{[5-(3,4-dimethoxyphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 1035128

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 42886886) is N-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide is COc1ccc(CNC(=O)C(C)Sc2nnc(N3CCOCC3)n2-c2ccc(C)cc2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is ZOUURVGYAMJSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4S/c1-17-5-8-20(9-6-17)30-24(29-11-13-34-14-12-29)27-28-25(30)35-18(2)23(31)26-16-19-7-10-21(32-3)22(15-19)33-4/h5-10,15,18H,11-14,16H2,1-4H3,(H,26,31).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 497.62 g/mol, XLogP of 3.23, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 42886886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).