5-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)-N-methylpyrazine-2-carboxamide

C17H21N5OS — CID 59755896

IUPAC5-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)-N-methylpyrazine-2-carboxamide
SMILESCNC(=O)c1cnc(-c2nc3c(s2)CCN(C2CCC2)CC3)cn1
InChIInChI=1S/C17H21N5OS/c1-18-16(23)13-9-20-14(10-19-13)17-21-12-5-7-22(11-3-2-4-11)8-6-15(12)24-17/h9-11H,2-8H2,1H3,(H,18,23)
InChIKeyTWVFVZDAGLYQKN-UHFFFAOYSA-N
MW343.46 g/mol
LogP1.91
Rot. Bonds3

About 5-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)-N-methylpyrazine-2-carboxamide

5-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)-N-methylpyrazine-2-carboxamide (PubChem CID 59755896) has the molecular formula C17H21N5OS and a molecular weight of 343.46 g/mol. Its IUPAC name is 5-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)-N-methylpyrazine-2-carboxamide.

Molecular Properties

Compound Name5-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)-N-methylpyrazine-2-carboxamide
PubChem CID59755896
Molecular FormulaC17H21N5OS
Molecular Weight343.46 g/mol
Exact Mass343.15
IUPAC Name5-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)-N-methylpyrazine-2-carboxamide
SMILESCNC(=O)c1cnc(-c2nc3c(s2)CCN(C2CCC2)CC3)cn1
InChIInChI=1S/C17H21N5OS/c1-18-16(23)13-9-20-14(10-19-13)17-21-12-5-7-22(11-3-2-4-11)8-6-15(12)24-17/h9-11H,2-8H2,1H3,(H,18,23)
InChIKeyTWVFVZDAGLYQKN-UHFFFAOYSA-N
XLogP1.91
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 51.91
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)-N-methylpyrazine-2-carboxamide?
The IUPAC name of 5-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)-N-methylpyrazine-2-carboxamide (CID 59755896) is 5-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)-N-methylpyrazine-2-carboxamide.
What is the SMILES notation for 5-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)-N-methylpyrazine-2-carboxamide?
The canonical SMILES for 5-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)-N-methylpyrazine-2-carboxamide is CNC(=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)-N-methylpyrazine-2-carboxamide?
The InChIKey is TWVFVZDAGLYQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5OS/c1-18-16(23)13-9-20-14(10-19-13)17-21-12-5-7-22(11-3-2-4-11)8-6-15(12)24-17/h9-11H,2-8H2,1H3,(H,18,23).
What are the key properties of 5-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)-N-methylpyrazine-2-carboxamide?
5-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)-N-methylpyrazine-2-carboxamide has a molecular weight of 343.46 g/mol, XLogP of 1.91, 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)-N-methylpyrazine-2-carboxamide is sourced from PubChem (CID 59755896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).