piperazin-1-yl-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophen-2-yl]methanone

C29H34N6OS — CID 135372040

IUPACpiperazin-1-yl-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophen-2-yl]methanone
SMILESO=C(c1cc2ccc(-c3cc(NCCCN4CCCCC4)c4cnccc4n3)cc2s1)N1CCNCC1
InChIInChI=1S/C29H34N6OS/c36-29(35-15-10-30-11-16-35)28-18-22-6-5-21(17-27(22)37-28)25-19-26(23-20-31-9-7-24(23)33-25)32-8-4-14-34-12-2-1-3-13-34/h5-7,9,17-20,30H,1-4,8,10-16H2,(H,32,33)
InChIKeyILRAZKVUJPNWSG-UHFFFAOYSA-N
MW514.70 g/mol
LogP4.84
Rot. Bonds7

About piperazin-1-yl-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophen-2-yl]methanone

piperazin-1-yl-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophen-2-yl]methanone (PubChem CID 135372040) has the molecular formula C29H34N6OS and a molecular weight of 514.70 g/mol. Its IUPAC name is piperazin-1-yl-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophen-2-yl]methanone.

Molecular Properties

Compound Namepiperazin-1-yl-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophen-2-yl]methanone
PubChem CID135372040
Molecular FormulaC29H34N6OS
Molecular Weight514.70 g/mol
Exact Mass514.25
IUPAC Namepiperazin-1-yl-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophen-2-yl]methanone
SMILESO=C(c1cc2ccc(-c3cc(NCCCN4CCCCC4)c4cnccc4n3)cc2s1)N1CCNCC1
InChIInChI=1S/C29H34N6OS/c36-29(35-15-10-30-11-16-35)28-18-22-6-5-21(17-27(22)37-28)25-19-26(23-20-31-9-7-24(23)33-25)32-8-4-14-34-12-2-1-3-13-34/h5-7,9,17-20,30H,1-4,8,10-16H2,(H,32,33)
InChIKeyILRAZKVUJPNWSG-UHFFFAOYSA-N
XLogP4.84
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.70
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of piperazin-1-yl-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophen-2-yl]methanone?
The IUPAC name of piperazin-1-yl-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophen-2-yl]methanone (CID 135372040) is piperazin-1-yl-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophen-2-yl]methanone.
What is the SMILES notation for piperazin-1-yl-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophen-2-yl]methanone?
The canonical SMILES for piperazin-1-yl-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophen-2-yl]methanone is O=C(c1cc2ccc(-c3cc(NCCCN4CCCCC4)c4cnccc4n3)cc2s1)N1CCNCC1.
What is the InChIKey of piperazin-1-yl-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophen-2-yl]methanone?
The InChIKey is ILRAZKVUJPNWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6OS/c36-29(35-15-10-30-11-16-35)28-18-22-6-5-21(17-27(22)37-28)25-19-26(23-20-31-9-7-24(23)33-25)32-8-4-14-34-12-2-1-3-13-34/h5-7,9,17-20,30H,1-4,8,10-16H2,(H,32,33).
What are the key properties of piperazin-1-yl-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophen-2-yl]methanone?
piperazin-1-yl-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophen-2-yl]methanone has a molecular weight of 514.70 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for piperazin-1-yl-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophen-2-yl]methanone is sourced from PubChem (CID 135372040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).