1-[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-2-thiophen-2-ylethanone

C18H24N4OS — CID 125016444

IUPAC1-[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-2-thiophen-2-ylethanone
SMILESCNc1cnc(C[C@@H]2CCCN(C(=O)Cc3cccs3)CC2)cn1
InChIInChI=1S/C18H24N4OS/c1-19-17-13-20-15(12-21-17)10-14-4-2-7-22(8-6-14)18(23)11-16-5-3-9-24-16/h3,5,9,12-14H,2,4,6-8,10-11H2,1H3,(H,19,21)/t14-/m1/s1
InChIKeyXAQVXNMIDMRRPN-CQSZACIVSA-N
MW344.48 g/mol
LogP2.99
Rot. Bonds5

About 1-[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-2-thiophen-2-ylethanone

1-[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-2-thiophen-2-ylethanone (PubChem CID 125016444) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is 1-[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-2-thiophen-2-ylethanone
PubChem CID125016444
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name1-[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-2-thiophen-2-ylethanone
SMILESCNc1cnc(C[C@@H]2CCCN(C(=O)Cc3cccs3)CC2)cn1
InChIInChI=1S/C18H24N4OS/c1-19-17-13-20-15(12-21-17)10-14-4-2-7-22(8-6-14)18(23)11-16-5-3-9-24-16/h3,5,9,12-14H,2,4,6-8,10-11H2,1H3,(H,19,21)/t14-/m1/s1
InChIKeyXAQVXNMIDMRRPN-CQSZACIVSA-N
XLogP2.99
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-2-thiophen-2-ylethanone with MolForge

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Related Compounds

1-[(4S)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
CID 125002794
1-[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
CID 125002793
[(4S)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 124952207
[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(3-methyl-2-pyridinyl)methanone
CID 125012331
[4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 110112663
2-(2-ethylimidazol-1-yl)-1-[(4S)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]ethanone
CID 124977233
[(4S)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(3-methyl-2-pyridinyl)methanone
CID 125012330
(2-methoxy-3-pyridinyl)-[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]methanone
CID 124994351
[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 124978300
(3,5-dimethyl-1,2-oxazol-4-yl)-[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]methanone
CID 124961524
(3-methoxyphenyl)-[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]methanone
CID 124954356
[(4S)-4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-thiophen-2-ylmethanone
CID 124943319

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-2-thiophen-2-ylethanone (CID 125016444) is 1-[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-2-thiophen-2-ylethanone is CNc1cnc(C[C@@H]2CCCN(C(=O)Cc3cccs3)CC2)cn1.
What is the InChIKey of 1-[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-2-thiophen-2-ylethanone?
The InChIKey is XAQVXNMIDMRRPN-CQSZACIVSA-N. The full InChI is InChI=1S/C18H24N4OS/c1-19-17-13-20-15(12-21-17)10-14-4-2-7-22(8-6-14)18(23)11-16-5-3-9-24-16/h3,5,9,12-14H,2,4,6-8,10-11H2,1H3,(H,19,21)/t14-/m1/s1.
What are the key properties of 1-[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-2-thiophen-2-ylethanone?
1-[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 344.48 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 125016444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).