5-[amino-[(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]-N-[(4-methylmorpholin-3-yl)methyl]thiophene-2-carboxamide

C14H21F3N4O3S — CID 130179919

IUPAC5-[amino-[(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]-N-[(4-methylmorpholin-3-yl)methyl]thiophene-2-carboxamide
SMILESCN1CCOCC1CNC(=O)c1ccc(C(N)NC(O)C(F)(F)F)s1
InChIInChI=1S/C14H21F3N4O3S/c1-21-4-5-24-7-8(21)6-19-12(22)10-3-2-9(25-10)11(18)20-13(23)14(15,16)17/h2-3,8,11,13,20,23H,4-7,18H2,1H3,(H,19,22)
InChIKeyJJPLFFJOAASUFK-UHFFFAOYSA-N
MW382.41 g/mol
LogP0.24
Rot. Bonds6

About 5-[amino-[(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]-N-[(4-methylmorpholin-3-yl)methyl]thiophene-2-carboxamide

5-[amino-[(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]-N-[(4-methylmorpholin-3-yl)methyl]thiophene-2-carboxamide (PubChem CID 130179919) has the molecular formula C14H21F3N4O3S and a molecular weight of 382.41 g/mol. Its IUPAC name is 5-[amino-[(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]-N-[(4-methylmorpholin-3-yl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[amino-[(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]-N-[(4-methylmorpholin-3-yl)methyl]thiophene-2-carboxamide
PubChem CID130179919
Molecular FormulaC14H21F3N4O3S
Molecular Weight382.41 g/mol
Exact Mass382.13
IUPAC Name5-[amino-[(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]-N-[(4-methylmorpholin-3-yl)methyl]thiophene-2-carboxamide
SMILESCN1CCOCC1CNC(=O)c1ccc(C(N)NC(O)C(F)(F)F)s1
InChIInChI=1S/C14H21F3N4O3S/c1-21-4-5-24-7-8(21)6-19-12(22)10-3-2-9(25-10)11(18)20-13(23)14(15,16)17/h2-3,8,11,13,20,23H,4-7,18H2,1H3,(H,19,22)
InChIKeyJJPLFFJOAASUFK-UHFFFAOYSA-N
XLogP0.24
TPSA99.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 50.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[amino-[(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]-N-[(4-methylmorpholin-3-yl)methyl]thiophene-2-carboxamide?
The IUPAC name of 5-[amino-[(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]-N-[(4-methylmorpholin-3-yl)methyl]thiophene-2-carboxamide (CID 130179919) is 5-[amino-[(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]-N-[(4-methylmorpholin-3-yl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[amino-[(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]-N-[(4-methylmorpholin-3-yl)methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[amino-[(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]-N-[(4-methylmorpholin-3-yl)methyl]thiophene-2-carboxamide is CN1CCOCC1CNC(=O)c1ccc(C(N)NC(O)C(F)(F)F)s1.
What is the InChIKey of 5-[amino-[(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]-N-[(4-methylmorpholin-3-yl)methyl]thiophene-2-carboxamide?
The InChIKey is JJPLFFJOAASUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N4O3S/c1-21-4-5-24-7-8(21)6-19-12(22)10-3-2-9(25-10)11(18)20-13(23)14(15,16)17/h2-3,8,11,13,20,23H,4-7,18H2,1H3,(H,19,22).
What are the key properties of 5-[amino-[(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]-N-[(4-methylmorpholin-3-yl)methyl]thiophene-2-carboxamide?
5-[amino-[(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]-N-[(4-methylmorpholin-3-yl)methyl]thiophene-2-carboxamide has a molecular weight of 382.41 g/mol, XLogP of 0.24, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[amino-[(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]-N-[(4-methylmorpholin-3-yl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 130179919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).