5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-[2-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide

C21H21F3N6O2S — CID 51001839

IUPAC5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-[2-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide
SMILESNc1sc(-c2ccccc2OC(F)(F)F)nc1C(=O)Nc1cnccc1N1CCC[C@H](N)C1
InChIInChI=1S/C21H21F3N6O2S/c22-21(23,24)32-16-6-2-1-5-13(16)20-29-17(18(26)33-20)19(31)28-14-10-27-8-7-15(14)30-9-3-4-12(25)11-30/h1-2,5-8,10,12H,3-4,9,11,25-26H2,(H,28,31)/t12-/m0/s1
InChIKeyLGYJMEIQIUZYIH-LBPRGKRZSA-N
MW478.50 g/mol
LogP3.87
Rot. Bonds5

About 5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-[2-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide

5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-[2-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 51001839) has the molecular formula C21H21F3N6O2S and a molecular weight of 478.50 g/mol. Its IUPAC name is 5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-[2-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-[2-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide
PubChem CID51001839
Molecular FormulaC21H21F3N6O2S
Molecular Weight478.50 g/mol
Exact Mass478.14
IUPAC Name5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-[2-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide
SMILESNc1sc(-c2ccccc2OC(F)(F)F)nc1C(=O)Nc1cnccc1N1CCC[C@H](N)C1
InChIInChI=1S/C21H21F3N6O2S/c22-21(23,24)32-16-6-2-1-5-13(16)20-29-17(18(26)33-20)19(31)28-14-10-27-8-7-15(14)30-9-3-4-12(25)11-30/h1-2,5-8,10,12H,3-4,9,11,25-26H2,(H,28,31)/t12-/m0/s1
InChIKeyLGYJMEIQIUZYIH-LBPRGKRZSA-N
XLogP3.87
TPSA119.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 25096256
2-(2,3-dihydro-1-benzofuran-5-yl)-N-(3-piperazin-1-yl-4-pyridinyl)-1,3-thiazole-4-carboxamide
CID 71098351
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-2-(2,6-difluoro-3-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 44217685
5-amino-N-(5-((2S,5R,6S)-5-amino-6-fluorooxepan-2-yl)-1-methyl-1H-pyrazol-4-yl)-2-(2-(trifluoromethoxy)phenyl)thiazole-4-carboxamide
CID 73438081
5-amino-N-(5-((2S,5R,6R)-5-amino-6-fluorooxepan-2-yl)-1-methyl-1H-pyrazol-4-yl)-2-(2-(trifluoromethoxy)phenyl)thiazole-4-carboxamide
CID 86713921
CID 44449617
CID 44449617
2-(3-Methoxy-4-pyridinyl)-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1,3-thiazole-4-carboxamide
CID 71060934
5-Amino-N-{4-[(3S)-3-aminopiperidin-1-yl]-2,3-dihydrofuro[2,3-b]pyridin-5-yl}-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 76284828
N-{4-[(3S)-3-Aminopiperidin-1-yl]-2,3-dihydrofuro[2,3-b]pyridin-5-yl}-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 86726679
5-Amino-N-{4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-2,3-dihydrofuro[2,3-b]pyridin-5-yl}-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 86726721
5-Amino-N-{4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-2,3-dihydrofuro[2,3-b]pyridin-5-yl}-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 86726734

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-[2-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-[2-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide (CID 51001839) is 5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-[2-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-[2-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-[2-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide is Nc1sc(-c2ccccc2OC(F)(F)F)nc1C(=O)Nc1cnccc1N1CCC[C@H](N)C1.
What is the InChIKey of 5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-[2-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is LGYJMEIQIUZYIH-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H21F3N6O2S/c22-21(23,24)32-16-6-2-1-5-13(16)20-29-17(18(26)33-20)19(31)28-14-10-27-8-7-15(14)30-9-3-4-12(25)11-30/h1-2,5-8,10,12H,3-4,9,11,25-26H2,(H,28,31)/t12-/m0/s1.
What are the key properties of 5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-[2-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide?
5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-[2-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 478.50 g/mol, XLogP of 3.87, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-[2-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 51001839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).