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

C30H36N6OS — CID 135372107

IUPACN-piperidin-4-yl-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide
SMILESO=C(NC1CCNCC1)c1cc2ccc(-c3cc(NCCCN4CCCCC4)c4cnccc4n3)cc2s1
InChIInChI=1S/C30H36N6OS/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/h5-6,9,13,17-20,23,31H,1-4,7-8,10-12,14-16H2,(H,33,35)(H,34,37)
InChIKeyWVROXSDMUAHFDN-UHFFFAOYSA-N
MW528.73 g/mol
LogP5.28
Rot. Bonds8

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

N-piperidin-4-yl-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 135372107) has the molecular formula C30H36N6OS and a molecular weight of 528.73 g/mol. Its IUPAC name is N-piperidin-4-yl-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-piperidin-4-yl-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide
PubChem CID135372107
Molecular FormulaC30H36N6OS
Molecular Weight528.73 g/mol
Exact Mass528.27
IUPAC NameN-piperidin-4-yl-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide
SMILESO=C(NC1CCNCC1)c1cc2ccc(-c3cc(NCCCN4CCCCC4)c4cnccc4n3)cc2s1
InChIInChI=1S/C30H36N6OS/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/h5-6,9,13,17-20,23,31H,1-4,7-8,10-12,14-16H2,(H,33,35)(H,34,37)
InChIKeyWVROXSDMUAHFDN-UHFFFAOYSA-N
XLogP5.28
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.73
LogP ≤ 55.28
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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Frequently Asked Questions

What is the IUPAC name of N-piperidin-4-yl-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-piperidin-4-yl-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide (CID 135372107) is 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 N-piperidin-4-yl-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-piperidin-4-yl-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide is O=C(NC1CCNCC1)c1cc2ccc(-c3cc(NCCCN4CCCCC4)c4cnccc4n3)cc2s1.
What is the InChIKey of N-piperidin-4-yl-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is WVROXSDMUAHFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6OS/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/h5-6,9,13,17-20,23,31H,1-4,7-8,10-12,14-16H2,(H,33,35)(H,34,37).
What are the key properties of N-piperidin-4-yl-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide?
N-piperidin-4-yl-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 528.73 g/mol, XLogP of 5.28, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-piperidin-4-yl-6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 135372107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).