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

C29H35N5OS — CID 135372965

IUPACN,N-diethyl-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide
SMILESCCN(CC)C(=O)c1cc2ccc(-c3cc(NCCCN4CCCCC4)c4cnccc4n3)cc2s1
InChIInChI=1S/C29H35N5OS/c1-3-34(4-2)29(35)28-18-22-10-9-21(17-27(22)36-28)25-19-26(23-20-30-13-11-24(23)32-25)31-12-8-16-33-14-6-5-7-15-33/h9-11,13,17-20H,3-8,12,14-16H2,1-2H3,(H,31,32)
InChIKeyYJZVANOCLDOJJS-UHFFFAOYSA-N
MW501.70 g/mol
LogP6.28
Rot. Bonds9

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

N,N-diethyl-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 135372965) has the molecular formula C29H35N5OS and a molecular weight of 501.70 g/mol. Its IUPAC name is N,N-diethyl-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide
PubChem CID135372965
Molecular FormulaC29H35N5OS
Molecular Weight501.70 g/mol
Exact Mass501.26
IUPAC NameN,N-diethyl-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide
SMILESCCN(CC)C(=O)c1cc2ccc(-c3cc(NCCCN4CCCCC4)c4cnccc4n3)cc2s1
InChIInChI=1S/C29H35N5OS/c1-3-34(4-2)29(35)28-18-22-10-9-21(17-27(22)36-28)25-19-26(23-20-30-13-11-24(23)32-25)31-12-8-16-33-14-6-5-7-15-33/h9-11,13,17-20H,3-8,12,14-16H2,1-2H3,(H,31,32)
InChIKeyYJZVANOCLDOJJS-UHFFFAOYSA-N
XLogP6.28
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.70
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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,N-diethyl-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N,N-diethyl-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide (CID 135372965) is N,N-diethyl-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N,N-diethyl-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N,N-diethyl-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide is CCN(CC)C(=O)c1cc2ccc(-c3cc(NCCCN4CCCCC4)c4cnccc4n3)cc2s1.
What is the InChIKey of N,N-diethyl-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is YJZVANOCLDOJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5OS/c1-3-34(4-2)29(35)28-18-22-10-9-21(17-27(22)36-28)25-19-26(23-20-30-13-11-24(23)32-25)31-12-8-16-33-14-6-5-7-15-33/h9-11,13,17-20H,3-8,12,14-16H2,1-2H3,(H,31,32).
What are the key properties of N,N-diethyl-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide?
N,N-diethyl-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 501.70 g/mol, XLogP of 6.28, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 135372965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).