2-methoxy-2-phenyl-N-[5-[[1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide

C18H20N8O2S — CID 123401266

IUPAC2-methoxy-2-phenyl-N-[5-[[1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCOC(C(=O)Nc1nnc(NC2CCN(c3nccnn3)C2)s1)c1ccccc1
InChIInChI=1S/C18H20N8O2S/c1-28-14(12-5-3-2-4-6-12)15(27)22-18-25-24-17(29-18)21-13-7-10-26(11-13)16-19-8-9-20-23-16/h2-6,8-9,13-14H,7,10-11H2,1H3,(H,21,24)(H,22,25,27)
InChIKeyYPVDEDXOCCSSBO-UHFFFAOYSA-N
MW412.48 g/mol
LogP1.74
Rot. Bonds7

About 2-methoxy-2-phenyl-N-[5-[[1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide

2-methoxy-2-phenyl-N-[5-[[1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 123401266) has the molecular formula C18H20N8O2S and a molecular weight of 412.48 g/mol. Its IUPAC name is 2-methoxy-2-phenyl-N-[5-[[1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-methoxy-2-phenyl-N-[5-[[1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID123401266
Molecular FormulaC18H20N8O2S
Molecular Weight412.48 g/mol
Exact Mass412.14
IUPAC Name2-methoxy-2-phenyl-N-[5-[[1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCOC(C(=O)Nc1nnc(NC2CCN(c3nccnn3)C2)s1)c1ccccc1
InChIInChI=1S/C18H20N8O2S/c1-28-14(12-5-3-2-4-6-12)15(27)22-18-25-24-17(29-18)21-13-7-10-26(11-13)16-19-8-9-20-23-16/h2-6,8-9,13-14H,7,10-11H2,1H3,(H,21,24)(H,22,25,27)
InChIKeyYPVDEDXOCCSSBO-UHFFFAOYSA-N
XLogP1.74
TPSA118.05 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

(2S)-2-[3-(3,3-difluoroazetidin-1-yl)phenyl]-2-methoxy-N-[5-[[(3R)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
CID 129161444
(2R)-2-[3-(3,3-difluoroazetidin-1-yl)phenyl]-2-methoxy-N-[5-[[(3R)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
CID 129161462
(2R)-2-(3-hydroxy-5-methoxyphenyl)-2-methoxy-N-[5-[[(3R)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
CID 163479284
(2S)-2-ethoxy-2-(3-methoxyphenyl)-N-[5-[[(3R)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
CID 118554530
N-[5-[[(3R)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
CID 118542697
(2R)-2-ethoxy-2-phenyl-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
CID 118542694
(2S)-2-ethoxy-2-phenyl-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
CID 118554607
2-(3,5-dimethoxyphenyl)-2-methoxy-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
CID 154584195
(2S)-2-ethoxy-2-phenyl-N-[5-[[(3S)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 148943418
(2R)-3-methoxy-2-phenyl-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide
CID 129161508
(2R)-2-(4-fluorophenyl)-2-methoxy-N-[5-[[(3R)-1-(5-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
CID 129161600
(2R)-2-methoxy-2-(3-methoxyphenyl)-N-[5-[[(3R)-1-(1,2,4-triazin-6-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
CID 130203440

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-2-phenyl-N-[5-[[1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-methoxy-2-phenyl-N-[5-[[1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide (CID 123401266) is 2-methoxy-2-phenyl-N-[5-[[1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-methoxy-2-phenyl-N-[5-[[1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-methoxy-2-phenyl-N-[5-[[1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide is COC(C(=O)Nc1nnc(NC2CCN(c3nccnn3)C2)s1)c1ccccc1.
What is the InChIKey of 2-methoxy-2-phenyl-N-[5-[[1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is YPVDEDXOCCSSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N8O2S/c1-28-14(12-5-3-2-4-6-12)15(27)22-18-25-24-17(29-18)21-13-7-10-26(11-13)16-19-8-9-20-23-16/h2-6,8-9,13-14H,7,10-11H2,1H3,(H,21,24)(H,22,25,27).
What are the key properties of 2-methoxy-2-phenyl-N-[5-[[1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide?
2-methoxy-2-phenyl-N-[5-[[1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 412.48 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-2-phenyl-N-[5-[[1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 123401266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).