4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]butanamide

C21H23N7O2S — CID 108810176

IUPAC4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]butanamide
SMILESCOc1cccc(-c2csc3nc(NC(=O)CCCNc4nc(C)cc(C)n4)nn23)c1
InChIInChI=1S/C21H23N7O2S/c1-13-10-14(2)24-19(23-13)22-9-5-8-18(29)25-20-26-21-28(27-20)17(12-31-21)15-6-4-7-16(11-15)30-3/h4,6-7,10-12H,5,8-9H2,1-3H3,(H,22,23,24)(H,25,27,29)
InChIKeyFGXWTUUGDFWTLK-UHFFFAOYSA-N
MW437.53 g/mol
LogP3.70
Rot. Bonds8

About 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]butanamide

4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]butanamide (PubChem CID 108810176) has the molecular formula C21H23N7O2S and a molecular weight of 437.53 g/mol. Its IUPAC name is 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]butanamide.

Molecular Properties

Compound Name4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]butanamide
PubChem CID108810176
Molecular FormulaC21H23N7O2S
Molecular Weight437.53 g/mol
Exact Mass437.16
IUPAC Name4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]butanamide
SMILESCOc1cccc(-c2csc3nc(NC(=O)CCCNc4nc(C)cc(C)n4)nn23)c1
InChIInChI=1S/C21H23N7O2S/c1-13-10-14(2)24-19(23-13)22-9-5-8-18(29)25-20-26-21-28(27-20)17(12-31-21)15-6-4-7-16(11-15)30-3/h4,6-7,10-12H,5,8-9H2,1-3H3,(H,22,23,24)(H,25,27,29)
InChIKeyFGXWTUUGDFWTLK-UHFFFAOYSA-N
XLogP3.70
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-phenylacetamide
CID 108752715
N-[2-[[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-2-oxoethyl]benzamide
CID 108752703
2-cyclohexyl-N-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]acetamide
CID 108752671
2-chloro-N-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide
CID 108752707
N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-phenoxypropanamide
CID 108729048
2-chloro-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]acetamide
CID 108729063
N-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]pyridine-3-carboxamide
CID 108752676
N-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 108728877
N-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]adamantane-1-carboxamide
CID 108728899
4-(4-chlorophenoxy)-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]butanamide
CID 108752923
4-butyl-N-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]cyclohexane-1-carboxamide
CID 108728852
N-[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-(4-methoxyphenoxy)butanamide
CID 108753035

Frequently Asked Questions

What is the IUPAC name of 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]butanamide?
The IUPAC name of 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]butanamide (CID 108810176) is 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]butanamide.
What is the SMILES notation for 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]butanamide?
The canonical SMILES for 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]butanamide is COc1cccc(-c2csc3nc(NC(=O)CCCNc4nc(C)cc(C)n4)nn23)c1.
What is the InChIKey of 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]butanamide?
The InChIKey is FGXWTUUGDFWTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O2S/c1-13-10-14(2)24-19(23-13)22-9-5-8-18(29)25-20-26-21-28(27-20)17(12-31-21)15-6-4-7-16(11-15)30-3/h4,6-7,10-12H,5,8-9H2,1-3H3,(H,22,23,24)(H,25,27,29).
What are the key properties of 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]butanamide?
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]butanamide has a molecular weight of 437.53 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]butanamide is sourced from PubChem (CID 108810176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).