2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide

C22H21N5O3S2 — CID 2961335

IUPAC2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
SMILESCOc1ccc(-c2nnc(SC(C)C(=O)Nc3nccs3)n2-c2ccccc2)cc1OC
InChIInChI=1S/C22H21N5O3S2/c1-14(20(28)24-21-23-11-12-31-21)32-22-26-25-19(27(22)16-7-5-4-6-8-16)15-9-10-17(29-2)18(13-15)30-3/h4-14H,1-3H3,(H,23,24,28)
InChIKeyOGJNBTMFHQHQEZ-UHFFFAOYSA-N
MW467.58 g/mol
LogP4.53
Rot. Bonds8

About 2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide

2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 2961335) has the molecular formula C22H21N5O3S2 and a molecular weight of 467.58 g/mol. Its IUPAC name is 2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
PubChem CID2961335
Molecular FormulaC22H21N5O3S2
Molecular Weight467.58 g/mol
Exact Mass467.11
IUPAC Name2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
SMILESCOc1ccc(-c2nnc(SC(C)C(=O)Nc3nccs3)n2-c2ccccc2)cc1OC
InChIInChI=1S/C22H21N5O3S2/c1-14(20(28)24-21-23-11-12-31-21)32-22-26-25-19(27(22)16-7-5-4-6-8-16)15-9-10-17(29-2)18(13-15)30-3/h4-14H,1-3H3,(H,23,24,28)
InChIKeyOGJNBTMFHQHQEZ-UHFFFAOYSA-N
XLogP4.53
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.58
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?
The IUPAC name of 2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide (CID 2961335) is 2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for 2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?
The canonical SMILES for 2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide is COc1ccc(-c2nnc(SC(C)C(=O)Nc3nccs3)n2-c2ccccc2)cc1OC.
What is the InChIKey of 2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?
The InChIKey is OGJNBTMFHQHQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S2/c1-14(20(28)24-21-23-11-12-31-21)32-22-26-25-19(27(22)16-7-5-4-6-8-16)15-9-10-17(29-2)18(13-15)30-3/h4-14H,1-3H3,(H,23,24,28).
What are the key properties of 2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?
2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 467.58 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 2961335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).