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

C29H36N6OS — CID 135372874

IUPACN-[2-(dimethylamino)ethyl]-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide
SMILESCN(C)CCNC(=O)c1cc2ccc(-c3cc(NCCCN4CCCCC4)c4cnccc4n3)cc2s1
InChIInChI=1S/C29H36N6OS/c1-34(2)16-12-32-29(36)28-18-22-8-7-21(17-27(22)37-28)25-19-26(23-20-30-11-9-24(23)33-25)31-10-6-15-35-13-4-3-5-14-35/h7-9,11,17-20H,3-6,10,12-16H2,1-2H3,(H,31,33)(H,32,36)
InChIKeyNFDQGNXZXARULV-UHFFFAOYSA-N
MW516.72 g/mol
LogP5.09
Rot. Bonds10

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

N-[2-(dimethylamino)ethyl]-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 135372874) has the molecular formula C29H36N6OS and a molecular weight of 516.72 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide
PubChem CID135372874
Molecular FormulaC29H36N6OS
Molecular Weight516.72 g/mol
Exact Mass516.27
IUPAC NameN-[2-(dimethylamino)ethyl]-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide
SMILESCN(C)CCNC(=O)c1cc2ccc(-c3cc(NCCCN4CCCCC4)c4cnccc4n3)cc2s1
InChIInChI=1S/C29H36N6OS/c1-34(2)16-12-32-29(36)28-18-22-8-7-21(17-27(22)37-28)25-19-26(23-20-30-11-9-24(23)33-25)31-10-6-15-35-13-4-3-5-14-35/h7-9,11,17-20H,3-6,10,12-16H2,1-2H3,(H,31,33)(H,32,36)
InChIKeyNFDQGNXZXARULV-UHFFFAOYSA-N
XLogP5.09
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.72
LogP ≤ 55.09
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 N-[2-(dimethylamino)ethyl]-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide (CID 135372874) is N-[2-(dimethylamino)ethyl]-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide is CN(C)CCNC(=O)c1cc2ccc(-c3cc(NCCCN4CCCCC4)c4cnccc4n3)cc2s1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is NFDQGNXZXARULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6OS/c1-34(2)16-12-32-29(36)28-18-22-8-7-21(17-27(22)37-28)25-19-26(23-20-30-11-9-24(23)33-25)31-10-6-15-35-13-4-3-5-14-35/h7-9,11,17-20H,3-6,10,12-16H2,1-2H3,(H,31,33)(H,32,36).
What are the key properties of N-[2-(dimethylamino)ethyl]-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide?
N-[2-(dimethylamino)ethyl]-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 516.72 g/mol, XLogP of 5.09, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 135372874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).