2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide

C29H27N7O5S3 — CID 25038020

IUPAC2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide
SMILESCOc1ccc(-c2nnc(SC(C)C(=O)Nc3ccc(S(=O)(=O)Nc4nnc(C)s4)cc3)nc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C29H27N7O5S3/c1-17(27(37)30-21-9-15-24(16-10-21)44(38,39)36-29-35-32-18(2)43-29)42-28-31-25(19-5-11-22(40-3)12-6-19)26(33-34-28)20-7-13-23(41-4)14-8-20/h5-17H,1-4H3,(H,30,37)(H,35,36)
InChIKeyPEKLETZRYQJTSB-UHFFFAOYSA-N
MW649.78 g/mol
LogP5.30
Rot. Bonds11

About 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide

2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide (PubChem CID 25038020) has the molecular formula C29H27N7O5S3 and a molecular weight of 649.78 g/mol. Its IUPAC name is 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide.

Molecular Properties

Compound Name2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide
PubChem CID25038020
Molecular FormulaC29H27N7O5S3
Molecular Weight649.78 g/mol
Exact Mass649.12
IUPAC Name2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide
SMILESCOc1ccc(-c2nnc(SC(C)C(=O)Nc3ccc(S(=O)(=O)Nc4nnc(C)s4)cc3)nc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C29H27N7O5S3/c1-17(27(37)30-21-9-15-24(16-10-21)44(38,39)36-29-35-32-18(2)43-29)42-28-31-25(19-5-11-22(40-3)12-6-19)26(33-34-28)20-7-13-23(41-4)14-8-20/h5-17H,1-4H3,(H,30,37)(H,35,36)
InChIKeyPEKLETZRYQJTSB-UHFFFAOYSA-N
XLogP5.30
TPSA158.18 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500649.78
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Related Compounds

2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide
CID 25043272
N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide
CID 25035615
3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide
CID 25043417
2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide
CID 25036410
(2S)-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 41326927
(2S)-2-(4-methoxyphenyl)sulfanyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide
CID 93486819
2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide
CID 25035613
2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)propanamide
CID 23942539
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 25034797
2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide
CID 25045832
2-(3,4-dimethoxyphenyl)sulfanyl-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]propanamide
CID 46762832
2-[(4-methoxyphenyl)sulfonylamino]-4-methyl-N-(4-propan-2-ylphenyl)-1,3-thiazole-5-carboxamide
CID 16944982

Frequently Asked Questions

What is the IUPAC name of 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide?
The IUPAC name of 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide (CID 25038020) is 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide.
What is the SMILES notation for 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide?
The canonical SMILES for 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide is COc1ccc(-c2nnc(SC(C)C(=O)Nc3ccc(S(=O)(=O)Nc4nnc(C)s4)cc3)nc2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide?
The InChIKey is PEKLETZRYQJTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N7O5S3/c1-17(27(37)30-21-9-15-24(16-10-21)44(38,39)36-29-35-32-18(2)43-29)42-28-31-25(19-5-11-22(40-3)12-6-19)26(33-34-28)20-7-13-23(41-4)14-8-20/h5-17H,1-4H3,(H,30,37)(H,35,36).
What are the key properties of 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide?
2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide has a molecular weight of 649.78 g/mol, XLogP of 5.30, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide is sourced from PubChem (CID 25038020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).