1-[5-(3-methyl-1-benzothiophen-2-yl)pyrazin-2-yl]-1,4-diazepane

C18H20N4S — CID 166361552

IUPAC1-[5-(3-methyl-1-benzothiophen-2-yl)pyrazin-2-yl]-1,4-diazepane
SMILESCc1c(-c2cnc(N3CCCNCC3)cn2)sc2ccccc12
InChIInChI=1S/C18H20N4S/c1-13-14-5-2-3-6-16(14)23-18(13)15-11-21-17(12-20-15)22-9-4-7-19-8-10-22/h2-3,5-6,11-12,19H,4,7-10H2,1H3
InChIKeyHPHFAMPHOGVLTQ-UHFFFAOYSA-N
MW324.45 g/mol
LogP3.47
Rot. Bonds2

About 1-[5-(3-methyl-1-benzothiophen-2-yl)pyrazin-2-yl]-1,4-diazepane

1-[5-(3-methyl-1-benzothiophen-2-yl)pyrazin-2-yl]-1,4-diazepane (PubChem CID 166361552) has the molecular formula C18H20N4S and a molecular weight of 324.45 g/mol. Its IUPAC name is 1-[5-(3-methyl-1-benzothiophen-2-yl)pyrazin-2-yl]-1,4-diazepane.

Molecular Properties

Compound Name1-[5-(3-methyl-1-benzothiophen-2-yl)pyrazin-2-yl]-1,4-diazepane
PubChem CID166361552
Molecular FormulaC18H20N4S
Molecular Weight324.45 g/mol
Exact Mass324.14
IUPAC Name1-[5-(3-methyl-1-benzothiophen-2-yl)pyrazin-2-yl]-1,4-diazepane
SMILESCc1c(-c2cnc(N3CCCNCC3)cn2)sc2ccccc12
InChIInChI=1S/C18H20N4S/c1-13-14-5-2-3-6-16(14)23-18(13)15-11-21-17(12-20-15)22-9-4-7-19-8-10-22/h2-3,5-6,11-12,19H,4,7-10H2,1H3
InChIKeyHPHFAMPHOGVLTQ-UHFFFAOYSA-N
XLogP3.47
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-methyl-1-benzothiophen-2-yl)quinoxaline
CID 14099248
1-(5-methoxy-2-pyridinyl)-1,4-diazepane
CID 83848456
1-(5-phenylpyrazin-2-yl)azepane
CID 166601448
1-methyl-2-piperazin-1-yl-[1]benzothiolo[2,3-d]imidazole
CID 10038903
1-(5-methylpyridazin-3-yl)-1,4-diazepane
CID 106549205
1-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
CID 2760779
4-(1,4-diazepan-1-yl)quinoline
CID 61339543
1-(6-pyrrolidin-1-yl-3-pyridinyl)piperazine
CID 163230421
4-(1,4-diazepan-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidine
CID 18526382
1-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepane;hydrochloride
CID 154883656
4-methyl-2-piperazin-1-ylquinoline
CID 598754
2-(1,4-diazepan-1-yl)-4-fluoro-1,3-benzothiazole
CID 82192711

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-methyl-1-benzothiophen-2-yl)pyrazin-2-yl]-1,4-diazepane?
The IUPAC name of 1-[5-(3-methyl-1-benzothiophen-2-yl)pyrazin-2-yl]-1,4-diazepane (CID 166361552) is 1-[5-(3-methyl-1-benzothiophen-2-yl)pyrazin-2-yl]-1,4-diazepane.
What is the SMILES notation for 1-[5-(3-methyl-1-benzothiophen-2-yl)pyrazin-2-yl]-1,4-diazepane?
The canonical SMILES for 1-[5-(3-methyl-1-benzothiophen-2-yl)pyrazin-2-yl]-1,4-diazepane is Cc1c(-c2cnc(N3CCCNCC3)cn2)sc2ccccc12.
What is the InChIKey of 1-[5-(3-methyl-1-benzothiophen-2-yl)pyrazin-2-yl]-1,4-diazepane?
The InChIKey is HPHFAMPHOGVLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4S/c1-13-14-5-2-3-6-16(14)23-18(13)15-11-21-17(12-20-15)22-9-4-7-19-8-10-22/h2-3,5-6,11-12,19H,4,7-10H2,1H3.
What are the key properties of 1-[5-(3-methyl-1-benzothiophen-2-yl)pyrazin-2-yl]-1,4-diazepane?
1-[5-(3-methyl-1-benzothiophen-2-yl)pyrazin-2-yl]-1,4-diazepane has a molecular weight of 324.45 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-methyl-1-benzothiophen-2-yl)pyrazin-2-yl]-1,4-diazepane is sourced from PubChem (CID 166361552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).