N-[2-(5-piperidin-1-yl-7,7a-dihydro-1-benzothiophen-3-yl)ethyl]tricos-1-en-2-amine

C38H66N2S — CID 137414309

IUPACN-[2-(5-piperidin-1-yl-7,7a-dihydro-1-benzothiophen-3-yl)ethyl]tricos-1-en-2-amine
SMILESC=C(CCCCCCCCCCCCCCCCCCCCC)NCCC1=CSC2CC=C(N3CCCCC3)C=C12
InChIInChI=1S/C38H66N2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25-34(2)39-29-28-35-33-41-38-27-26-36(32-37(35)38)40-30-23-21-24-31-40/h26,32-33,38-39H,2-25,27-31H2,1H3
InChIKeyPOPSGWCFOZBLJL-UHFFFAOYSA-N
MW583.03 g/mol
LogP12.00
Rot. Bonds25

About N-[2-(5-piperidin-1-yl-7,7a-dihydro-1-benzothiophen-3-yl)ethyl]tricos-1-en-2-amine

N-[2-(5-piperidin-1-yl-7,7a-dihydro-1-benzothiophen-3-yl)ethyl]tricos-1-en-2-amine (PubChem CID 137414309) has the molecular formula C38H66N2S and a molecular weight of 583.03 g/mol. Its IUPAC name is N-[2-(5-piperidin-1-yl-7,7a-dihydro-1-benzothiophen-3-yl)ethyl]tricos-1-en-2-amine.

Molecular Properties

Compound NameN-[2-(5-piperidin-1-yl-7,7a-dihydro-1-benzothiophen-3-yl)ethyl]tricos-1-en-2-amine
PubChem CID137414309
Molecular FormulaC38H66N2S
Molecular Weight583.03 g/mol
Exact Mass582.49
IUPAC NameN-[2-(5-piperidin-1-yl-7,7a-dihydro-1-benzothiophen-3-yl)ethyl]tricos-1-en-2-amine
SMILESC=C(CCCCCCCCCCCCCCCCCCCCC)NCCC1=CSC2CC=C(N3CCCCC3)C=C12
InChIInChI=1S/C38H66N2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25-34(2)39-29-28-35-33-41-38-27-26-36(32-37(35)38)40-30-23-21-24-31-40/h26,32-33,38-39H,2-25,27-31H2,1H3
InChIKeyPOPSGWCFOZBLJL-UHFFFAOYSA-N
XLogP12.00
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.03
LogP ≤ 512.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(5-piperidin-1-yl-7,7a-dihydro-1-benzothiophen-3-yl)ethyl]tricos-1-en-2-amine?
The IUPAC name of N-[2-(5-piperidin-1-yl-7,7a-dihydro-1-benzothiophen-3-yl)ethyl]tricos-1-en-2-amine (CID 137414309) is N-[2-(5-piperidin-1-yl-7,7a-dihydro-1-benzothiophen-3-yl)ethyl]tricos-1-en-2-amine.
What is the SMILES notation for N-[2-(5-piperidin-1-yl-7,7a-dihydro-1-benzothiophen-3-yl)ethyl]tricos-1-en-2-amine?
The canonical SMILES for N-[2-(5-piperidin-1-yl-7,7a-dihydro-1-benzothiophen-3-yl)ethyl]tricos-1-en-2-amine is C=C(CCCCCCCCCCCCCCCCCCCCC)NCCC1=CSC2CC=C(N3CCCCC3)C=C12.
What is the InChIKey of N-[2-(5-piperidin-1-yl-7,7a-dihydro-1-benzothiophen-3-yl)ethyl]tricos-1-en-2-amine?
The InChIKey is POPSGWCFOZBLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H66N2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25-34(2)39-29-28-35-33-41-38-27-26-36(32-37(35)38)40-30-23-21-24-31-40/h26,32-33,38-39H,2-25,27-31H2,1H3.
What are the key properties of N-[2-(5-piperidin-1-yl-7,7a-dihydro-1-benzothiophen-3-yl)ethyl]tricos-1-en-2-amine?
N-[2-(5-piperidin-1-yl-7,7a-dihydro-1-benzothiophen-3-yl)ethyl]tricos-1-en-2-amine has a molecular weight of 583.03 g/mol, XLogP of 12.00, 25 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-piperidin-1-yl-7,7a-dihydro-1-benzothiophen-3-yl)ethyl]tricos-1-en-2-amine is sourced from PubChem (CID 137414309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).