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'}

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

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Related Compounds

1-methyl-N-[(E)-4-methylidene-8-[4-(trifluoromethylsulfanyl)cyclohexa-1,5-dien-1-yl]oct-2-en-2-yl]piperidin-4-amine
CID 161318052
8-Methyl-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(16),5(17),7-triene
CID 20304601
4-Nonyl-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(16),5(17),7-triene
CID 20304726
4-Heptyl-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(16),5(17),7-triene
CID 20377632
N-[1-(5-propyl-7,7a-dihydro-1-benzothiophen-3-yl)ethenyl]octadecan-1-amine
CID 137414296
N-methyl-7-[3-(octadecylamino)buta-1,3-dien-2-yl]-4-propan-2-ylsulfanylcyclohepta-1,3,6-trien-1-amine
CID 137414311
N-[2-(5-piperidin-1-yl-7,7a-dihydro-1H-indol-3-yl)ethyl]tricos-1-en-2-amine
CID 137414343
N-[1-(7a-methyl-5-propyl-7H-1-benzothiophen-3-yl)ethenyl]octadecan-1-amine
CID 143884079
1-But-1-en-2-yl-2-ethylpiperidine;(2-cyclohexa-1,5-dien-1-yl-2,3-dihydro-1,3-thiazol-4-yl)methyl-methylphosphane
CID 145363076
ethane;(5Z,6Z)-5-ethylidene-6-methyl-3-methylidene-N-[[4-[methylidene-(1-methylpiperidin-4-yl)-lambda4-sulfanyl]cyclohexa-1,5-dien-1-yl]methyl]nona-1,6,8-trien-2-amine;propane
CID 145628886
(8E)-1-N-(3-cycloundecylsulfanylprop-1-en-2-yl)-11-N-methyl-10-methylidene-14-N-non-8-enylpentadeca-8,14-diene-1,11,14-triamine
CID 174360543
N-methyl-3-(3,5,7,8-tetrahydrothiopyrano[4,3-c]pyridin-6-yl)tridecan-1-amine
CID 143122361

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).