4-[[4-(7-methoxy-1,3-benzodioxol-5-yl)triazol-1-yl]methyl]-2-pyrimidin-2-yl-1,3-thiazole

C18H14N6O3S — CID 70752105

IUPAC4-[[4-(7-methoxy-1,3-benzodioxol-5-yl)triazol-1-yl]methyl]-2-pyrimidin-2-yl-1,3-thiazole
SMILESCOc1cc(-c2cn(Cc3csc(-c4ncccn4)n3)nn2)cc2c1OCO2
InChIInChI=1S/C18H14N6O3S/c1-25-14-5-11(6-15-16(14)27-10-26-15)13-8-24(23-22-13)7-12-9-28-18(21-12)17-19-3-2-4-20-17/h2-6,8-9H,7,10H2,1H3
InChIKeyFALFZWULMFJGRV-UHFFFAOYSA-N
MW394.42 g/mol
LogP2.64
Rot. Bonds5

About 4-[[4-(7-methoxy-1,3-benzodioxol-5-yl)triazol-1-yl]methyl]-2-pyrimidin-2-yl-1,3-thiazole

4-[[4-(7-methoxy-1,3-benzodioxol-5-yl)triazol-1-yl]methyl]-2-pyrimidin-2-yl-1,3-thiazole (PubChem CID 70752105) has the molecular formula C18H14N6O3S and a molecular weight of 394.42 g/mol. Its IUPAC name is 4-[[4-(7-methoxy-1,3-benzodioxol-5-yl)triazol-1-yl]methyl]-2-pyrimidin-2-yl-1,3-thiazole.

Molecular Properties

Compound Name4-[[4-(7-methoxy-1,3-benzodioxol-5-yl)triazol-1-yl]methyl]-2-pyrimidin-2-yl-1,3-thiazole
PubChem CID70752105
Molecular FormulaC18H14N6O3S
Molecular Weight394.42 g/mol
Exact Mass394.08
IUPAC Name4-[[4-(7-methoxy-1,3-benzodioxol-5-yl)triazol-1-yl]methyl]-2-pyrimidin-2-yl-1,3-thiazole
SMILESCOc1cc(-c2cn(Cc3csc(-c4ncccn4)n3)nn2)cc2c1OCO2
InChIInChI=1S/C18H14N6O3S/c1-25-14-5-11(6-15-16(14)27-10-26-15)13-8-24(23-22-13)7-12-9-28-18(21-12)17-19-3-2-4-20-17/h2-6,8-9H,7,10H2,1H3
InChIKeyFALFZWULMFJGRV-UHFFFAOYSA-N
XLogP2.64
TPSA97.07 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

4-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one
CID 60613931
4-[[4-(oxolan-3-yl)triazol-1-yl]methyl]-2-pyrimidin-2-yl-1,3-thiazole
CID 70723098
2-(3,4-dimethoxyphenyl)-4-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazole
CID 18707228
2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-2H-triazol-4-yl]aniline
CID 59430123
N-ethyl-5-(7-methoxy-1,3-benzodioxol-5-yl)-1,3-thiazol-2-amine
CID 116812081
N-methyl-1-[1-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]triazol-4-yl]methanamine
CID 66215841
(4S)-5,8-dimethoxy-2-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol
CID 51964070
(4R)-5,8-dimethoxy-2-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol
CID 51964069
1-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxamide
CID 146130029
2-(7-methoxy-1,3-benzodioxol-5-yl)-1H-benzimidazole
CID 146024410
(3,4-dimethoxyphenyl)-[4-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methanone
CID 55543399
2-(7-methoxy-1,3-benzodioxol-5-yl)-1-(4-pyrazol-1-ylbutan-2-yl)imidazole
CID 56872081

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(7-methoxy-1,3-benzodioxol-5-yl)triazol-1-yl]methyl]-2-pyrimidin-2-yl-1,3-thiazole?
The IUPAC name of 4-[[4-(7-methoxy-1,3-benzodioxol-5-yl)triazol-1-yl]methyl]-2-pyrimidin-2-yl-1,3-thiazole (CID 70752105) is 4-[[4-(7-methoxy-1,3-benzodioxol-5-yl)triazol-1-yl]methyl]-2-pyrimidin-2-yl-1,3-thiazole.
What is the SMILES notation for 4-[[4-(7-methoxy-1,3-benzodioxol-5-yl)triazol-1-yl]methyl]-2-pyrimidin-2-yl-1,3-thiazole?
The canonical SMILES for 4-[[4-(7-methoxy-1,3-benzodioxol-5-yl)triazol-1-yl]methyl]-2-pyrimidin-2-yl-1,3-thiazole is COc1cc(-c2cn(Cc3csc(-c4ncccn4)n3)nn2)cc2c1OCO2.
What is the InChIKey of 4-[[4-(7-methoxy-1,3-benzodioxol-5-yl)triazol-1-yl]methyl]-2-pyrimidin-2-yl-1,3-thiazole?
The InChIKey is FALFZWULMFJGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O3S/c1-25-14-5-11(6-15-16(14)27-10-26-15)13-8-24(23-22-13)7-12-9-28-18(21-12)17-19-3-2-4-20-17/h2-6,8-9H,7,10H2,1H3.
What are the key properties of 4-[[4-(7-methoxy-1,3-benzodioxol-5-yl)triazol-1-yl]methyl]-2-pyrimidin-2-yl-1,3-thiazole?
4-[[4-(7-methoxy-1,3-benzodioxol-5-yl)triazol-1-yl]methyl]-2-pyrimidin-2-yl-1,3-thiazole has a molecular weight of 394.42 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(7-methoxy-1,3-benzodioxol-5-yl)triazol-1-yl]methyl]-2-pyrimidin-2-yl-1,3-thiazole is sourced from PubChem (CID 70752105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).