2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]propanamide

C29H24ClN5O3S2 — CID 23998442

IUPAC2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]propanamide
SMILESCOc1ccc(-c2nnc(SC(C)C(=O)Nc3nc(-c4ccc(Cl)cc4)cs3)nc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C29H24ClN5O3S2/c1-17(27(36)33-28-31-24(16-39-28)18-4-10-21(30)11-5-18)40-29-32-25(19-6-12-22(37-2)13-7-19)26(34-35-29)20-8-14-23(38-3)15-9-20/h4-17H,1-3H3,(H,31,33,36)
InChIKeyRETXGJGNGYAGCI-UHFFFAOYSA-N
MW590.13 g/mol
LogP7.12
Rot. Bonds9

About 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]propanamide

2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]propanamide (PubChem CID 23998442) has the molecular formula C29H24ClN5O3S2 and a molecular weight of 590.13 g/mol. Its IUPAC name is 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound Name2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]propanamide
PubChem CID23998442
Molecular FormulaC29H24ClN5O3S2
Molecular Weight590.13 g/mol
Exact Mass589.10
IUPAC Name2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]propanamide
SMILESCOc1ccc(-c2nnc(SC(C)C(=O)Nc3nc(-c4ccc(Cl)cc4)cs3)nc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C29H24ClN5O3S2/c1-17(27(36)33-28-31-24(16-39-28)18-4-10-21(30)11-5-18)40-29-32-25(19-6-12-22(37-2)13-7-19)26(34-35-29)20-8-14-23(38-3)15-9-20/h4-17H,1-3H3,(H,31,33,36)
InChIKeyRETXGJGNGYAGCI-UHFFFAOYSA-N
XLogP7.12
TPSA99.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.13
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 23945093
2-(4-aminophenyl)sulfanyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 19629818
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanamide
CID 23743405
2-(4-aminophenyl)sulfanyl-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]propanamide
CID 19630104
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 46304865
2-(4-chlorophenyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 8748052
N-[3-[1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 18900715
2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 23772557
(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 2618602
2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 23942669
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)sulfanylpropanamide
CID 41324837
N-[(Z)-3-[4-[1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22191991

Frequently Asked Questions

What is the IUPAC name of 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]propanamide?
The IUPAC name of 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]propanamide (CID 23998442) is 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]propanamide.
What is the SMILES notation for 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]propanamide?
The canonical SMILES for 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]propanamide is COc1ccc(-c2nnc(SC(C)C(=O)Nc3nc(-c4ccc(Cl)cc4)cs3)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-(4-chlorophenyl)-1,3-thiazol-2-yl]propanamide?
The InChIKey is RETXGJGNGYAGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClN5O3S2/c1-17(27(36)33-28-31-24(16-39-28)18-4-10-21(30)11-5-18)40-29-32-25(19-6-12-22(37-2)13-7-19)26(34-35-29)20-8-14-23(38-3)15-9-20/h4-17H,1-3H3,(H,31,33,36).
What are the key properties of 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]propanamide?
2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]propanamide has a molecular weight of 590.13 g/mol, XLogP of 7.12, 9 rotatable bonds, 1 hydrogen bond donors, and 9 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-(4-chlorophenyl)-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 23998442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).