N-(4-morpholin-4-ylphenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C25H24N6O2S — CID 2540246

IUPACN-(4-morpholin-4-ylphenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C25H24N6O2S/c32-23(27-20-8-10-21(11-9-20)30-13-15-33-16-14-30)18-34-25-29-28-24(19-5-4-12-26-17-19)31(25)22-6-2-1-3-7-22/h1-12,17H,13-16,18H2,(H,27,32)
InChIKeyRDLKXYCSPHIARJ-UHFFFAOYSA-N
MW472.57 g/mol
LogP3.90
Rot. Bonds7

About N-(4-morpholin-4-ylphenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(4-morpholin-4-ylphenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2540246) has the molecular formula C25H24N6O2S and a molecular weight of 472.57 g/mol. Its IUPAC name is N-(4-morpholin-4-ylphenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-morpholin-4-ylphenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2540246
Molecular FormulaC25H24N6O2S
Molecular Weight472.57 g/mol
Exact Mass472.17
IUPAC NameN-(4-morpholin-4-ylphenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C25H24N6O2S/c32-23(27-20-8-10-21(11-9-20)30-13-15-33-16-14-30)18-34-25-29-28-24(19-5-4-12-26-17-19)31(25)22-6-2-1-3-7-22/h1-12,17H,13-16,18H2,(H,27,32)
InChIKeyRDLKXYCSPHIARJ-UHFFFAOYSA-N
XLogP3.90
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide
CID 16549245
N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24635310
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 2366857
N-(4-ethoxyphenyl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1394369
2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-3-ylacetamide
CID 51135523
N-(3,5-dimethoxyphenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5095561
2-[[4-(4-chloro-3-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1241643
2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 2390538
N-(3,4-dimethylphenyl)-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5113121
2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide
CID 1390981
N-(3-chloro-4-cyanophenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 31512696
4-[[2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 4596866

Frequently Asked Questions

What is the IUPAC name of N-(4-morpholin-4-ylphenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-morpholin-4-ylphenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2540246) is N-(4-morpholin-4-ylphenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-morpholin-4-ylphenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-morpholin-4-ylphenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of N-(4-morpholin-4-ylphenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is RDLKXYCSPHIARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O2S/c32-23(27-20-8-10-21(11-9-20)30-13-15-33-16-14-30)18-34-25-29-28-24(19-5-4-12-26-17-19)31(25)22-6-2-1-3-7-22/h1-12,17H,13-16,18H2,(H,27,32).
What are the key properties of N-(4-morpholin-4-ylphenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(4-morpholin-4-ylphenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 472.57 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-morpholin-4-ylphenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2540246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).