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

C33H42N6OS — CID 135372118

IUPACN-(3-piperidin-1-ylpropyl)-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide
SMILESO=C(NCCCN1CCCCC1)c1cc2ccc(-c3cc(NCCCN4CCCCC4)c4cnccc4n3)cc2s1
InChIInChI=1S/C33H42N6OS/c40-33(36-13-8-20-39-17-5-2-6-18-39)32-22-26-10-9-25(21-31(26)41-32)29-23-30(27-24-34-14-11-28(27)37-29)35-12-7-19-38-15-3-1-4-16-38/h9-11,14,21-24H,1-8,12-13,15-20H2,(H,35,37)(H,36,40)
InChIKeyYDEWNSILPCNSPM-UHFFFAOYSA-N
MW570.81 g/mol
LogP6.41
Rot. Bonds11

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

N-(3-piperidin-1-ylpropyl)-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 135372118) has the molecular formula C33H42N6OS and a molecular weight of 570.81 g/mol. Its IUPAC name is N-(3-piperidin-1-ylpropyl)-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(3-piperidin-1-ylpropyl)-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide
PubChem CID135372118
Molecular FormulaC33H42N6OS
Molecular Weight570.81 g/mol
Exact Mass570.31
IUPAC NameN-(3-piperidin-1-ylpropyl)-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide
SMILESO=C(NCCCN1CCCCC1)c1cc2ccc(-c3cc(NCCCN4CCCCC4)c4cnccc4n3)cc2s1
InChIInChI=1S/C33H42N6OS/c40-33(36-13-8-20-39-17-5-2-6-18-39)32-22-26-10-9-25(21-31(26)41-32)29-23-30(27-24-34-14-11-28(27)37-29)35-12-7-19-38-15-3-1-4-16-38/h9-11,14,21-24H,1-8,12-13,15-20H2,(H,35,37)(H,36,40)
InChIKeyYDEWNSILPCNSPM-UHFFFAOYSA-N
XLogP6.41
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.81
LogP ≤ 56.41
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-(3-piperidin-1-ylpropyl)-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(3-piperidin-1-ylpropyl)-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide (CID 135372118) is N-(3-piperidin-1-ylpropyl)-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(3-piperidin-1-ylpropyl)-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(3-piperidin-1-ylpropyl)-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide is O=C(NCCCN1CCCCC1)c1cc2ccc(-c3cc(NCCCN4CCCCC4)c4cnccc4n3)cc2s1.
What is the InChIKey of N-(3-piperidin-1-ylpropyl)-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is YDEWNSILPCNSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N6OS/c40-33(36-13-8-20-39-17-5-2-6-18-39)32-22-26-10-9-25(21-31(26)41-32)29-23-30(27-24-34-14-11-28(27)37-29)35-12-7-19-38-15-3-1-4-16-38/h9-11,14,21-24H,1-8,12-13,15-20H2,(H,35,37)(H,36,40).
What are the key properties of N-(3-piperidin-1-ylpropyl)-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide?
N-(3-piperidin-1-ylpropyl)-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 570.81 g/mol, XLogP of 6.41, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-piperidin-1-ylpropyl)-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 135372118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).