5-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)pyrazine-2-carboxylic acid

C16H18N4O2S — CID 68825232

IUPAC5-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(-c2nc3c(s2)CCN(C2CCC2)CC3)cn1
InChIInChI=1S/C16H18N4O2S/c21-16(22)13-9-17-12(8-18-13)15-19-11-4-6-20(10-2-1-3-10)7-5-14(11)23-15/h8-10H,1-7H2,(H,21,22)
InChIKeyNUJBZCJQWYNQKW-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.25
Rot. Bonds3

About 5-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)pyrazine-2-carboxylic acid

5-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)pyrazine-2-carboxylic acid (PubChem CID 68825232) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is 5-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)pyrazine-2-carboxylic acid
PubChem CID68825232
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Name5-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(-c2nc3c(s2)CCN(C2CCC2)CC3)cn1
InChIInChI=1S/C16H18N4O2S/c21-16(22)13-9-17-12(8-18-13)15-19-11-4-6-20(10-2-1-3-10)7-5-14(11)23-15/h8-10H,1-7H2,(H,21,22)
InChIKeyNUJBZCJQWYNQKW-UHFFFAOYSA-N
XLogP2.25
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)pyrazine-2-carboxylic acid?
The IUPAC name of 5-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)pyrazine-2-carboxylic acid (CID 68825232) is 5-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)pyrazine-2-carboxylic acid?
The canonical SMILES for 5-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)pyrazine-2-carboxylic acid is O=C(O)c1cnc(-c2nc3c(s2)CCN(C2CCC2)CC3)cn1.
What is the InChIKey of 5-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)pyrazine-2-carboxylic acid?
The InChIKey is NUJBZCJQWYNQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S/c21-16(22)13-9-17-12(8-18-13)15-19-11-4-6-20(10-2-1-3-10)7-5-14(11)23-15/h8-10H,1-7H2,(H,21,22).
What are the key properties of 5-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)pyrazine-2-carboxylic acid?
5-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)pyrazine-2-carboxylic acid has a molecular weight of 330.41 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)pyrazine-2-carboxylic acid is sourced from PubChem (CID 68825232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).