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

C17H23N5OS — CID 124939718

IUPAC[(4S)-4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(1,3-thiazol-4-yl)methanone
SMILESCN(C)c1cnc(C[C@H]2CCCN(C(=O)c3cscn3)CC2)cn1
InChIInChI=1S/C17H23N5OS/c1-21(2)16-10-18-14(9-19-16)8-13-4-3-6-22(7-5-13)17(23)15-11-24-12-20-15/h9-13H,3-8H2,1-2H3/t13-/m0/s1
InChIKeyABLUMECNKYQDFL-ZDUSSCGKSA-N
MW345.47 g/mol
LogP2.48
Rot. Bonds4

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

[(4S)-4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(1,3-thiazol-4-yl)methanone (PubChem CID 124939718) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is [(4S)-4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(4S)-4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(1,3-thiazol-4-yl)methanone
PubChem CID124939718
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC Name[(4S)-4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(1,3-thiazol-4-yl)methanone
SMILESCN(C)c1cnc(C[C@H]2CCCN(C(=O)c3cscn3)CC2)cn1
InChIInChI=1S/C17H23N5OS/c1-21(2)16-10-18-14(9-19-16)8-13-4-3-6-22(7-5-13)17(23)15-11-24-12-20-15/h9-13H,3-8H2,1-2H3/t13-/m0/s1
InChIKeyABLUMECNKYQDFL-ZDUSSCGKSA-N
XLogP2.48
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(4S)-4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(1,3-thiazol-4-yl)methanone with MolForge

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Related Compounds

[4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-pyrazin-2-ylmethanone
CID 110112744
[4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(2-methyl-1,3-oxazol-4-yl)methanone
CID 110119168
[(4R)-4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-pyridazin-4-ylmethanone
CID 124988881
[(4S)-4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-thiophen-2-ylmethanone
CID 124943319
[4-(dimethylamino)piperidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 63037207
1-[(4S)-4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-2-imidazol-1-ylethanone
CID 124949477
[(3S)-3-[(6-methyl-2-pyridinyl)methyl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 125010829
[4-[cyclopropyl-[6-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 126891440
azocan-1-yl(1,3-thiazol-4-yl)methanone
CID 62045313
[5-[[(3S)-1-methylpiperidin-3-yl]methyl]pyrazin-2-yl]-pyrrolidin-1-ylmethanone
CID 95842690
[(3R)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 29028808
(3-propylpyrrolidin-1-yl)-(1,3-thiazol-4-yl)methanone
CID 115667248

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(1,3-thiazol-4-yl)methanone?
The IUPAC name of [(4S)-4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(1,3-thiazol-4-yl)methanone (CID 124939718) is [(4S)-4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(4S)-4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(4S)-4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(1,3-thiazol-4-yl)methanone is CN(C)c1cnc(C[C@H]2CCCN(C(=O)c3cscn3)CC2)cn1.
What is the InChIKey of [(4S)-4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(1,3-thiazol-4-yl)methanone?
The InChIKey is ABLUMECNKYQDFL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23N5OS/c1-21(2)16-10-18-14(9-19-16)8-13-4-3-6-22(7-5-13)17(23)15-11-24-12-20-15/h9-13H,3-8H2,1-2H3/t13-/m0/s1.
What are the key properties of [(4S)-4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(1,3-thiazol-4-yl)methanone?
[(4S)-4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(1,3-thiazol-4-yl)methanone has a molecular weight of 345.47 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 124939718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).