2-[6-[(4-methoxyphenyl)methyl-methylamino]pyrazin-2-yl]-4-methyl-1,3-thiazole-5-carboxylic acid

C18H18N4O3S — CID 91087829

IUPAC2-[6-[(4-methoxyphenyl)methyl-methylamino]pyrazin-2-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCOc1ccc(CN(C)c2cncc(-c3nc(C)c(C(=O)O)s3)n2)cc1
InChIInChI=1S/C18H18N4O3S/c1-11-16(18(23)24)26-17(20-11)14-8-19-9-15(21-14)22(2)10-12-4-6-13(25-3)7-5-12/h4-9H,10H2,1-3H3,(H,23,24)
InChIKeyPVVDTHKSANNBMZ-UHFFFAOYSA-N
MW370.43 g/mol
LogP3.25
Rot. Bonds6

About 2-[6-[(4-methoxyphenyl)methyl-methylamino]pyrazin-2-yl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[6-[(4-methoxyphenyl)methyl-methylamino]pyrazin-2-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 91087829) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is 2-[6-[(4-methoxyphenyl)methyl-methylamino]pyrazin-2-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[6-[(4-methoxyphenyl)methyl-methylamino]pyrazin-2-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID91087829
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC Name2-[6-[(4-methoxyphenyl)methyl-methylamino]pyrazin-2-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCOc1ccc(CN(C)c2cncc(-c3nc(C)c(C(=O)O)s3)n2)cc1
InChIInChI=1S/C18H18N4O3S/c1-11-16(18(23)24)26-17(20-11)14-8-19-9-15(21-14)22(2)10-12-4-6-13(25-3)7-5-12/h4-9H,10H2,1-3H3,(H,23,24)
InChIKeyPVVDTHKSANNBMZ-UHFFFAOYSA-N
XLogP3.25
TPSA88.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(4-methoxyphenyl)methyl-methylamino]pyrazin-2-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[6-[(4-methoxyphenyl)methyl-methylamino]pyrazin-2-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 91087829) is 2-[6-[(4-methoxyphenyl)methyl-methylamino]pyrazin-2-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[6-[(4-methoxyphenyl)methyl-methylamino]pyrazin-2-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[6-[(4-methoxyphenyl)methyl-methylamino]pyrazin-2-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is COc1ccc(CN(C)c2cncc(-c3nc(C)c(C(=O)O)s3)n2)cc1.
What is the InChIKey of 2-[6-[(4-methoxyphenyl)methyl-methylamino]pyrazin-2-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is PVVDTHKSANNBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S/c1-11-16(18(23)24)26-17(20-11)14-8-19-9-15(21-14)22(2)10-12-4-6-13(25-3)7-5-12/h4-9H,10H2,1-3H3,(H,23,24).
What are the key properties of 2-[6-[(4-methoxyphenyl)methyl-methylamino]pyrazin-2-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[6-[(4-methoxyphenyl)methyl-methylamino]pyrazin-2-yl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 370.43 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(4-methoxyphenyl)methyl-methylamino]pyrazin-2-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 91087829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).