[(4S)-4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-thiophen-2-ylmethanone

C18H24N4OS — CID 124943319

IUPAC[(4S)-4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-thiophen-2-ylmethanone
SMILESCN(C)c1cnc(C[C@H]2CCCN(C(=O)c3cccs3)CC2)cn1
InChIInChI=1S/C18H24N4OS/c1-21(2)17-13-19-15(12-20-17)11-14-5-3-8-22(9-7-14)18(23)16-6-4-10-24-16/h4,6,10,12-14H,3,5,7-9,11H2,1-2H3/t14-/m0/s1
InChIKeyBBPZINHWNPXFBG-AWEZNQCLSA-N
MW344.48 g/mol
LogP3.09
Rot. Bonds4

About [(4S)-4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-thiophen-2-ylmethanone

[(4S)-4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-thiophen-2-ylmethanone (PubChem CID 124943319) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is [(4S)-4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[(4S)-4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-thiophen-2-ylmethanone
PubChem CID124943319
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name[(4S)-4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-thiophen-2-ylmethanone
SMILESCN(C)c1cnc(C[C@H]2CCCN(C(=O)c3cccs3)CC2)cn1
InChIInChI=1S/C18H24N4OS/c1-21(2)17-13-19-15(12-20-17)11-14-5-3-8-22(9-7-14)18(23)16-6-4-10-24-16/h4,6,10,12-14H,3,5,7-9,11H2,1-2H3/t14-/m0/s1
InChIKeyBBPZINHWNPXFBG-AWEZNQCLSA-N
XLogP3.09
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(4S)-4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-thiophen-2-ylmethanone with MolForge

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Related Compounds

N-[[5-[[1-(thiophene-2-carbonyl)piperidin-4-yl]methyl]pyrazin-2-yl]methyl]acetamide
CID 110095720
[(4S)-4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(1,3-thiazol-4-yl)methanone
CID 124939718
[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
1-[(4S)-4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-2-imidazol-1-ylethanone
CID 124949477
[4-(pyridin-3-ylmethyl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 136519932
[4-(aminomethyl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 28706738
[4-(2-hydroxyethyl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 121200642
[4-[[5-[(dimethylamino)methyl]pyrazin-2-yl]methyl]piperidin-1-yl]-phenylmethanone
CID 110116877
N-methyl-6-[[(3S)-1-(thiophene-2-carbonyl)piperidin-3-yl]methyl]pyrimidine-4-carboxamide
CID 125001293
2-[1-(thiophene-2-carbonyl)piperidin-3-yl]acetic acid
CID 62690225
[3-[[6-(2,3-dimethylimidazol-4-yl)pyrazin-2-yl]methyl]piperidin-1-yl]-thiophen-2-ylmethanone
CID 110110266

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [(4S)-4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-thiophen-2-ylmethanone (CID 124943319) is [(4S)-4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [(4S)-4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [(4S)-4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-thiophen-2-ylmethanone is CN(C)c1cnc(C[C@H]2CCCN(C(=O)c3cccs3)CC2)cn1.
What is the InChIKey of [(4S)-4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-thiophen-2-ylmethanone?
The InChIKey is BBPZINHWNPXFBG-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H24N4OS/c1-21(2)17-13-19-15(12-20-17)11-14-5-3-8-22(9-7-14)18(23)16-6-4-10-24-16/h4,6,10,12-14H,3,5,7-9,11H2,1-2H3/t14-/m0/s1.
What are the key properties of [(4S)-4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-thiophen-2-ylmethanone?
[(4S)-4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-thiophen-2-ylmethanone has a molecular weight of 344.48 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 124943319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).