[4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone

C17H23N5OS — CID 155901969

IUPAC[4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
SMILESCNc1cnc(CC2CCCN(C(=O)c3scnc3C)CC2)cn1
InChIInChI=1S/C17H23N5OS/c1-12-16(24-11-21-12)17(23)22-6-3-4-13(5-7-22)8-14-9-20-15(18-2)10-19-14/h9-11,13H,3-8H2,1-2H3,(H,18,20)
InChIKeyAIOHTNFJAUODJZ-UHFFFAOYSA-N
MW345.47 g/mol
LogP2.77
Rot. Bonds4

About [4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone

[4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone (PubChem CID 155901969) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is [4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
PubChem CID155901969
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC Name[4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
SMILESCNc1cnc(CC2CCCN(C(=O)c3scnc3C)CC2)cn1
InChIInChI=1S/C17H23N5OS/c1-12-16(24-11-21-12)17(23)22-6-3-4-13(5-7-22)8-14-9-20-15(18-2)10-19-14/h9-11,13H,3-8H2,1-2H3,(H,18,20)
InChIKeyAIOHTNFJAUODJZ-UHFFFAOYSA-N
XLogP2.77
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone?
The IUPAC name of [4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone (CID 155901969) is [4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone?
The canonical SMILES for [4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone is CNc1cnc(CC2CCCN(C(=O)c3scnc3C)CC2)cn1.
What is the InChIKey of [4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone?
The InChIKey is AIOHTNFJAUODJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5OS/c1-12-16(24-11-21-12)17(23)22-6-3-4-13(5-7-22)8-14-9-20-15(18-2)10-19-14/h9-11,13H,3-8H2,1-2H3,(H,18,20).
What are the key properties of [4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone?
[4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone has a molecular weight of 345.47 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 155901969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).