1-[5-(1-benzothiophen-3-ylsulfanyl)-3H-imidazo[4,5-b]pyrazin-2-yl]-4-methylpiperidin-4-amine

C19H20N6S2 — CID 155796570

IUPAC1-[5-(1-benzothiophen-3-ylsulfanyl)-3H-imidazo[4,5-b]pyrazin-2-yl]-4-methylpiperidin-4-amine
SMILESCC1(N)CCN(c2nc3ncc(Sc4csc5ccccc45)nc3[nH]2)CC1
InChIInChI=1S/C19H20N6S2/c1-19(20)6-8-25(9-7-19)18-23-16-17(24-18)22-15(10-21-16)27-14-11-26-13-5-3-2-4-12(13)14/h2-5,10-11H,6-9,20H2,1H3,(H,21,22,23,24)
InChIKeyNLFANJUWOBLEFU-UHFFFAOYSA-N
MW396.55 g/mol
LogP4.04
Rot. Bonds3

About 1-[5-(1-benzothiophen-3-ylsulfanyl)-3H-imidazo[4,5-b]pyrazin-2-yl]-4-methylpiperidin-4-amine

1-[5-(1-benzothiophen-3-ylsulfanyl)-3H-imidazo[4,5-b]pyrazin-2-yl]-4-methylpiperidin-4-amine (PubChem CID 155796570) has the molecular formula C19H20N6S2 and a molecular weight of 396.55 g/mol. Its IUPAC name is 1-[5-(1-benzothiophen-3-ylsulfanyl)-3H-imidazo[4,5-b]pyrazin-2-yl]-4-methylpiperidin-4-amine.

Molecular Properties

Compound Name1-[5-(1-benzothiophen-3-ylsulfanyl)-3H-imidazo[4,5-b]pyrazin-2-yl]-4-methylpiperidin-4-amine
PubChem CID155796570
Molecular FormulaC19H20N6S2
Molecular Weight396.55 g/mol
Exact Mass396.12
IUPAC Name1-[5-(1-benzothiophen-3-ylsulfanyl)-3H-imidazo[4,5-b]pyrazin-2-yl]-4-methylpiperidin-4-amine
SMILESCC1(N)CCN(c2nc3ncc(Sc4csc5ccccc45)nc3[nH]2)CC1
InChIInChI=1S/C19H20N6S2/c1-19(20)6-8-25(9-7-19)18-23-16-17(24-18)22-15(10-21-16)27-14-11-26-13-5-3-2-4-12(13)14/h2-5,10-11H,6-9,20H2,1H3,(H,21,22,23,24)
InChIKeyNLFANJUWOBLEFU-UHFFFAOYSA-N
XLogP4.04
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.55
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(1-benzothiophen-3-ylsulfanyl)-3H-imidazo[4,5-b]pyrazin-2-yl]-4-methylpiperidin-4-amine?
The IUPAC name of 1-[5-(1-benzothiophen-3-ylsulfanyl)-3H-imidazo[4,5-b]pyrazin-2-yl]-4-methylpiperidin-4-amine (CID 155796570) is 1-[5-(1-benzothiophen-3-ylsulfanyl)-3H-imidazo[4,5-b]pyrazin-2-yl]-4-methylpiperidin-4-amine.
What is the SMILES notation for 1-[5-(1-benzothiophen-3-ylsulfanyl)-3H-imidazo[4,5-b]pyrazin-2-yl]-4-methylpiperidin-4-amine?
The canonical SMILES for 1-[5-(1-benzothiophen-3-ylsulfanyl)-3H-imidazo[4,5-b]pyrazin-2-yl]-4-methylpiperidin-4-amine is CC1(N)CCN(c2nc3ncc(Sc4csc5ccccc45)nc3[nH]2)CC1.
What is the InChIKey of 1-[5-(1-benzothiophen-3-ylsulfanyl)-3H-imidazo[4,5-b]pyrazin-2-yl]-4-methylpiperidin-4-amine?
The InChIKey is NLFANJUWOBLEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6S2/c1-19(20)6-8-25(9-7-19)18-23-16-17(24-18)22-15(10-21-16)27-14-11-26-13-5-3-2-4-12(13)14/h2-5,10-11H,6-9,20H2,1H3,(H,21,22,23,24).
What are the key properties of 1-[5-(1-benzothiophen-3-ylsulfanyl)-3H-imidazo[4,5-b]pyrazin-2-yl]-4-methylpiperidin-4-amine?
1-[5-(1-benzothiophen-3-ylsulfanyl)-3H-imidazo[4,5-b]pyrazin-2-yl]-4-methylpiperidin-4-amine has a molecular weight of 396.55 g/mol, XLogP of 4.04, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1-benzothiophen-3-ylsulfanyl)-3H-imidazo[4,5-b]pyrazin-2-yl]-4-methylpiperidin-4-amine is sourced from PubChem (CID 155796570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).