1-[(4R)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone

C17H23N5OS — CID 124966703

IUPAC1-[(4R)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
SMILESCc1nc(CC(=O)N2CCC[C@@H](Cc3cnc(N)cn3)CC2)cs1
InChIInChI=1S/C17H23N5OS/c1-12-21-15(11-24-12)8-17(23)22-5-2-3-13(4-6-22)7-14-9-20-16(18)10-19-14/h9-11,13H,2-8H2,1H3,(H2,18,20)/t13-/m1/s1
InChIKeyINPGJCOUORFXRZ-CYBMUJFWSA-N
MW345.47 g/mol
LogP2.24
Rot. Bonds4

About 1-[(4R)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone

1-[(4R)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone (PubChem CID 124966703) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is 1-[(4R)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[(4R)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
PubChem CID124966703
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC Name1-[(4R)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
SMILESCc1nc(CC(=O)N2CCC[C@@H](Cc3cnc(N)cn3)CC2)cs1
InChIInChI=1S/C17H23N5OS/c1-12-21-15(11-24-12)8-17(23)22-5-2-3-13(4-6-22)7-14-9-20-16(18)10-19-14/h9-11,13H,2-8H2,1H3,(H2,18,20)/t13-/m1/s1
InChIKeyINPGJCOUORFXRZ-CYBMUJFWSA-N
XLogP2.24
TPSA85.00 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 ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(4S)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-(2-methyl-1,3-oxazol-4-yl)methanone
CID 124980606
1-[3-[(3-aminopyrazin-2-yl)methyl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 110113166
1-[(4R)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-2-(oxan-4-yl)ethanone
CID 124991729
[(4S)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 124961132
1-[(4S)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-3-morpholin-4-ylpropan-1-one
CID 124997503
3-cyclopentyl-1-[4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperazin-1-yl]propan-1-one
CID 134020946
[(4S)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-(1-ethyl-3-methylpyrazol-4-yl)methanone
CID 124948490
2-(2-methyl-1,3-thiazol-4-yl)-1-[3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 110106854
1-[(3S)-3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 97187343
2-(2-methyl-1,3-thiazol-4-yl)-1-[4-[(2R)-oxolane-2-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 95895868
1-[(3S)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 95280581
1-[(4S)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propan-1-one
CID 124968323

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
The IUPAC name of 1-[(4R)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone (CID 124966703) is 1-[(4R)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone.
What is the SMILES notation for 1-[(4R)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
The canonical SMILES for 1-[(4R)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone is Cc1nc(CC(=O)N2CCC[C@@H](Cc3cnc(N)cn3)CC2)cs1.
What is the InChIKey of 1-[(4R)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
The InChIKey is INPGJCOUORFXRZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H23N5OS/c1-12-21-15(11-24-12)8-17(23)22-5-2-3-13(4-6-22)7-14-9-20-16(18)10-19-14/h9-11,13H,2-8H2,1H3,(H2,18,20)/t13-/m1/s1.
What are the key properties of 1-[(4R)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
1-[(4R)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone has a molecular weight of 345.47 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone is sourced from PubChem (CID 124966703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).