2-thiophen-2-yl-N-[2-[(3S)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]phenyl]-1,3-thiazole-4-carboxamide

C22H21F3N4O2S2 — CID 89272226

IUPAC2-thiophen-2-yl-N-[2-[(3S)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]phenyl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccccc1N1CCC[C@@H](CNC(=O)C(F)(F)F)C1)c1csc(-c2cccs2)n1
InChIInChI=1S/C22H21F3N4O2S2/c23-22(24,25)21(31)26-11-14-5-3-9-29(12-14)17-7-2-1-6-15(17)27-19(30)16-13-33-20(28-16)18-8-4-10-32-18/h1-2,4,6-8,10,13-14H,3,5,9,11-12H2,(H,26,31)(H,27,30)/t14-/m0/s1
InChIKeyKODYQVZQSKOIOV-AWEZNQCLSA-N
MW494.56 g/mol
LogP5.02
Rot. Bonds6

About 2-thiophen-2-yl-N-[2-[(3S)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]phenyl]-1,3-thiazole-4-carboxamide

2-thiophen-2-yl-N-[2-[(3S)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 89272226) has the molecular formula C22H21F3N4O2S2 and a molecular weight of 494.56 g/mol. Its IUPAC name is 2-thiophen-2-yl-N-[2-[(3S)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-thiophen-2-yl-N-[2-[(3S)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]phenyl]-1,3-thiazole-4-carboxamide
PubChem CID89272226
Molecular FormulaC22H21F3N4O2S2
Molecular Weight494.56 g/mol
Exact Mass494.11
IUPAC Name2-thiophen-2-yl-N-[2-[(3S)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]phenyl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccccc1N1CCC[C@@H](CNC(=O)C(F)(F)F)C1)c1csc(-c2cccs2)n1
InChIInChI=1S/C22H21F3N4O2S2/c23-22(24,25)21(31)26-11-14-5-3-9-29(12-14)17-7-2-1-6-15(17)27-19(30)16-13-33-20(28-16)18-8-4-10-32-18/h1-2,4,6-8,10,13-14H,3,5,9,11-12H2,(H,26,31)(H,27,30)/t14-/m0/s1
InChIKeyKODYQVZQSKOIOV-AWEZNQCLSA-N
XLogP5.02
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.56
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[3-(aminomethyl)piperidin-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 71098371
N-[2-[(3S)-3-aminopiperidin-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 71098465
N-[2-(3-hydroxypiperidin-1-yl)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 71098059
2-thiophen-2-yl-N-[2-[4-[(2,2,2-trifluoroacetyl)amino]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]phenyl]-1,3-thiazole-4-carboxamide
CID 89272067
N-[2-(3-hydroxypyrrolidin-1-yl)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 78007893
N-[2-(3-aminoazetidin-1-yl)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 71098037
N-[2-(4-ethylsulfonylpiperazin-1-yl)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 126661530
N-[2-(3-azaspiro[5.5]undecan-3-yl)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 71142462
N-[2-[3-(2-aminoethyl)piperidin-1-yl]-4-(2-amino-2-hydroxyethyl)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 126662031
N-[2-[4-(2-hydroxy-2-methylhydrazinyl)azocan-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 126662024
tert-butyl N-[2-[1-[4-nitro-2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]phenyl]piperidin-3-yl]ethyl]carbamate
CID 68853196
N-[2-[4-amino-4-(aminomethyl)piperidin-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 71098117

Frequently Asked Questions

What is the IUPAC name of 2-thiophen-2-yl-N-[2-[(3S)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]phenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-thiophen-2-yl-N-[2-[(3S)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]phenyl]-1,3-thiazole-4-carboxamide (CID 89272226) is 2-thiophen-2-yl-N-[2-[(3S)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]phenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-thiophen-2-yl-N-[2-[(3S)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]phenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-thiophen-2-yl-N-[2-[(3S)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]phenyl]-1,3-thiazole-4-carboxamide is O=C(Nc1ccccc1N1CCC[C@@H](CNC(=O)C(F)(F)F)C1)c1csc(-c2cccs2)n1.
What is the InChIKey of 2-thiophen-2-yl-N-[2-[(3S)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]phenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is KODYQVZQSKOIOV-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H21F3N4O2S2/c23-22(24,25)21(31)26-11-14-5-3-9-29(12-14)17-7-2-1-6-15(17)27-19(30)16-13-33-20(28-16)18-8-4-10-32-18/h1-2,4,6-8,10,13-14H,3,5,9,11-12H2,(H,26,31)(H,27,30)/t14-/m0/s1.
What are the key properties of 2-thiophen-2-yl-N-[2-[(3S)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]phenyl]-1,3-thiazole-4-carboxamide?
2-thiophen-2-yl-N-[2-[(3S)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 494.56 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiophen-2-yl-N-[2-[(3S)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 89272226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).