3-[[4-(3-aminopentan-3-yl)triazol-1-yl]methyl]-N-thiophen-3-ylpiperidine-1-carboxamide;2,2,2-trifluoroacetic acid

C20H29F3N6O3S — CID 154888370

IUPAC3-[[4-(3-aminopentan-3-yl)triazol-1-yl]methyl]-N-thiophen-3-ylpiperidine-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCC(N)(CC)c1cn(CC2CCCN(C(=O)Nc3ccsc3)C2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N6OS.C2HF3O2/c1-3-18(19,4-2)16-12-24(22-21-16)11-14-6-5-8-23(10-14)17(25)20-15-7-9-26-13-15;3-2(4,5)1(6)7/h7,9,12-14H,3-6,8,10-11,19H2,1-2H3,(H,20,25);(H,6,7)
InChIKeyPAOOEERADCBWAQ-UHFFFAOYSA-N
MW490.55 g/mol
LogP3.89
Rot. Bonds6

About 3-[[4-(3-aminopentan-3-yl)triazol-1-yl]methyl]-N-thiophen-3-ylpiperidine-1-carboxamide;2,2,2-trifluoroacetic acid

3-[[4-(3-aminopentan-3-yl)triazol-1-yl]methyl]-N-thiophen-3-ylpiperidine-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 154888370) has the molecular formula C20H29F3N6O3S and a molecular weight of 490.55 g/mol. Its IUPAC name is 3-[[4-(3-aminopentan-3-yl)triazol-1-yl]methyl]-N-thiophen-3-ylpiperidine-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[4-(3-aminopentan-3-yl)triazol-1-yl]methyl]-N-thiophen-3-ylpiperidine-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID154888370
Molecular FormulaC20H29F3N6O3S
Molecular Weight490.55 g/mol
Exact Mass490.20
IUPAC Name3-[[4-(3-aminopentan-3-yl)triazol-1-yl]methyl]-N-thiophen-3-ylpiperidine-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCC(N)(CC)c1cn(CC2CCCN(C(=O)Nc3ccsc3)C2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N6OS.C2HF3O2/c1-3-18(19,4-2)16-12-24(22-21-16)11-14-6-5-8-23(10-14)17(25)20-15-7-9-26-13-15;3-2(4,5)1(6)7/h7,9,12-14H,3-6,8,10-11,19H2,1-2H3,(H,20,25);(H,6,7)
InChIKeyPAOOEERADCBWAQ-UHFFFAOYSA-N
XLogP3.89
TPSA126.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.55
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-aminopentan-3-yl)triazol-1-yl]methyl]-N-thiophen-3-ylpiperidine-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[4-(3-aminopentan-3-yl)triazol-1-yl]methyl]-N-thiophen-3-ylpiperidine-1-carboxamide;2,2,2-trifluoroacetic acid (CID 154888370) is 3-[[4-(3-aminopentan-3-yl)triazol-1-yl]methyl]-N-thiophen-3-ylpiperidine-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[4-(3-aminopentan-3-yl)triazol-1-yl]methyl]-N-thiophen-3-ylpiperidine-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[4-(3-aminopentan-3-yl)triazol-1-yl]methyl]-N-thiophen-3-ylpiperidine-1-carboxamide;2,2,2-trifluoroacetic acid is CCC(N)(CC)c1cn(CC2CCCN(C(=O)Nc3ccsc3)C2)nn1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[4-(3-aminopentan-3-yl)triazol-1-yl]methyl]-N-thiophen-3-ylpiperidine-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is PAOOEERADCBWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6OS.C2HF3O2/c1-3-18(19,4-2)16-12-24(22-21-16)11-14-6-5-8-23(10-14)17(25)20-15-7-9-26-13-15;3-2(4,5)1(6)7/h7,9,12-14H,3-6,8,10-11,19H2,1-2H3,(H,20,25);(H,6,7).
What are the key properties of 3-[[4-(3-aminopentan-3-yl)triazol-1-yl]methyl]-N-thiophen-3-ylpiperidine-1-carboxamide;2,2,2-trifluoroacetic acid?
3-[[4-(3-aminopentan-3-yl)triazol-1-yl]methyl]-N-thiophen-3-ylpiperidine-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 490.55 g/mol, XLogP of 3.89, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-aminopentan-3-yl)triazol-1-yl]methyl]-N-thiophen-3-ylpiperidine-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154888370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).