ethane;N-piperidin-4-yl-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide

C34H48N6OS — CID 142467424

IUPACethane;N-piperidin-4-yl-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide
SMILESCC.CC.O=C(NC1CCNCC1)c1cc2ccc(-c3cc(NCCCN4CCCCC4)c4cnccc4n3)cc2s1
InChIInChI=1S/C30H36N6OS.2C2H6/c37-30(34-23-7-11-31-12-8-23)29-18-22-6-5-21(17-28(22)38-29)26-19-27(24-20-32-13-9-25(24)35-26)33-10-4-16-36-14-2-1-3-15-36;2*1-2/h5-6,9,13,17-20,23,31H,1-4,7-8,10-12,14-16H2,(H,33,35)(H,34,37);2*1-2H3
InChIKeyLCLANDXFEDHQAD-UHFFFAOYSA-N
MW588.87 g/mol
LogP7.33
Rot. Bonds8

About ethane;N-piperidin-4-yl-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide

ethane;N-piperidin-4-yl-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 142467424) has the molecular formula C34H48N6OS and a molecular weight of 588.87 g/mol. Its IUPAC name is ethane;N-piperidin-4-yl-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Nameethane;N-piperidin-4-yl-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide
PubChem CID142467424
Molecular FormulaC34H48N6OS
Molecular Weight588.87 g/mol
Exact Mass588.36
IUPAC Nameethane;N-piperidin-4-yl-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide
SMILESCC.CC.O=C(NC1CCNCC1)c1cc2ccc(-c3cc(NCCCN4CCCCC4)c4cnccc4n3)cc2s1
InChIInChI=1S/C30H36N6OS.2C2H6/c37-30(34-23-7-11-31-12-8-23)29-18-22-6-5-21(17-28(22)38-29)26-19-27(24-20-32-13-9-25(24)35-26)33-10-4-16-36-14-2-1-3-15-36;2*1-2/h5-6,9,13,17-20,23,31H,1-4,7-8,10-12,14-16H2,(H,33,35)(H,34,37);2*1-2H3
InChIKeyLCLANDXFEDHQAD-UHFFFAOYSA-N
XLogP7.33
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.87
LogP ≤ 57.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-pyridin-2-yl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]thiophene-2-carboxamide
CID 25182691
5-pyridin-2-yl-N-[(2R,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]thiophene-2-carboxamide
CID 44402005
6-methyl-N-[1-[[(2S)-1-phenyl-5-[4-(pyridin-2-ylmethyl)piperazin-1-yl]pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
CID 46237171
6-methyl-N-[1-[[(2S)-1-phenyl-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
CID 46237299
6-methyl-N-[1-[[(2S)-1-phenyl-5-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
CID 46237300
N-(2-aminophenyl)-6-[2-(benzylamino)-2-oxo-1-(pyridin-3-ylmethylamino)ethyl]-1-benzothiophene-2-carboxamide
CID 11960483
N-(2-aminophenyl)-6-[2-(benzylamino)-2-oxo-1-(2-pyridin-2-ylethylamino)ethyl]-1-benzothiophene-2-carboxamide
CID 11960487
Benzo[b]thiophen-2-yl(4-fluoro-4-(((5-methylpyridin-2-yl)methylamino)methyl)piperidin-1-yl)methanone
CID 42606337
N-(3-{[1,4'-Bipiperidin]-1'-YL}propyl)-6-methylthieno[2,3-B]quinoline-2-carboxamide
CID 20966455
[8-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2,3-dihydropyrrolo[2,3-g]quinolin-1-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone
CID 44534240
2-pyridin-4-yl-7-quinolin-8-yl-5H-thieno[3,2-c]pyridin-4-one
CID 56670463
4-(1-benzothiophen-2-yl)-6-N-[(2R)-3-methylbutan-2-yl]-2-N-(2-pyridin-2-ylethyl)pyridine-2,6-dicarboxamide
CID 71450426

Frequently Asked Questions

What is the IUPAC name of ethane;N-piperidin-4-yl-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of ethane;N-piperidin-4-yl-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide (CID 142467424) is ethane;N-piperidin-4-yl-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for ethane;N-piperidin-4-yl-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for ethane;N-piperidin-4-yl-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide is CC.CC.O=C(NC1CCNCC1)c1cc2ccc(-c3cc(NCCCN4CCCCC4)c4cnccc4n3)cc2s1.
What is the InChIKey of ethane;N-piperidin-4-yl-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is LCLANDXFEDHQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6OS.2C2H6/c37-30(34-23-7-11-31-12-8-23)29-18-22-6-5-21(17-28(22)38-29)26-19-27(24-20-32-13-9-25(24)35-26)33-10-4-16-36-14-2-1-3-15-36;2*1-2/h5-6,9,13,17-20,23,31H,1-4,7-8,10-12,14-16H2,(H,33,35)(H,34,37);2*1-2H3.
What are the key properties of ethane;N-piperidin-4-yl-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide?
ethane;N-piperidin-4-yl-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 588.87 g/mol, XLogP of 7.33, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-piperidin-4-yl-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 142467424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).