N-[4-(2-aminoethyl)phenyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid

C19H21F3N4O3S — CID 175769503

IUPACN-[4-(2-aminoethyl)phenyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESNCCc1ccc(NC(=O)c2cnc(C3=CCNCC3)s2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20N4OS.C2HF3O2/c18-8-5-12-1-3-14(4-2-12)21-16(22)15-11-20-17(23-15)13-6-9-19-10-7-13;3-2(4,5)1(6)7/h1-4,6,11,19H,5,7-10,18H2,(H,21,22);(H,6,7)
InChIKeyLLMDORTVLPKDON-UHFFFAOYSA-N
MW442.46 g/mol
LogP2.91
Rot. Bonds5

About N-[4-(2-aminoethyl)phenyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid

N-[4-(2-aminoethyl)phenyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 175769503) has the molecular formula C19H21F3N4O3S and a molecular weight of 442.46 g/mol. Its IUPAC name is N-[4-(2-aminoethyl)phenyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-(2-aminoethyl)phenyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID175769503
Molecular FormulaC19H21F3N4O3S
Molecular Weight442.46 g/mol
Exact Mass442.13
IUPAC NameN-[4-(2-aminoethyl)phenyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESNCCc1ccc(NC(=O)c2cnc(C3=CCNCC3)s2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20N4OS.C2HF3O2/c18-8-5-12-1-3-14(4-2-12)21-16(22)15-11-20-17(23-15)13-6-9-19-10-7-13;3-2(4,5)1(6)7/h1-4,6,11,19H,5,7-10,18H2,(H,21,22);(H,6,7)
InChIKeyLLMDORTVLPKDON-UHFFFAOYSA-N
XLogP2.91
TPSA117.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 52.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-aminoethyl)phenyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-(2-aminoethyl)phenyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 175769503) is N-[4-(2-aminoethyl)phenyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-(2-aminoethyl)phenyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-(2-aminoethyl)phenyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid is NCCc1ccc(NC(=O)c2cnc(C3=CCNCC3)s2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-(2-aminoethyl)phenyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is LLMDORTVLPKDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4OS.C2HF3O2/c18-8-5-12-1-3-14(4-2-12)21-16(22)15-11-20-17(23-15)13-6-9-19-10-7-13;3-2(4,5)1(6)7/h1-4,6,11,19H,5,7-10,18H2,(H,21,22);(H,6,7).
What are the key properties of N-[4-(2-aminoethyl)phenyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid?
N-[4-(2-aminoethyl)phenyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 442.46 g/mol, XLogP of 2.91, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-aminoethyl)phenyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175769503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).