[(3S,5S)-5-amino-1-[3-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate

C27H23F2N5O3S — CID 59455670

IUPAC[(3S,5S)-5-amino-1-[3-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate
SMILESN[C@H]1C[C@H](OC(=O)c2ccccc2)CN(c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C1
InChIInChI=1S/C27H23F2N5O3S/c28-19-7-4-8-20(29)24(19)26-33-22(15-38-26)25(35)32-21-12-31-10-9-23(21)34-13-17(30)11-18(14-34)37-27(36)16-5-2-1-3-6-16/h1-10,12,15,17-18H,11,13-14,30H2,(H,32,35)/t17-,18-/m0/s1
InChIKeyTUBFODOWKUPMBD-ROUUACIJSA-N
MW535.58 g/mol
LogP4.50
Rot. Bonds6

About [(3S,5S)-5-amino-1-[3-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate

[(3S,5S)-5-amino-1-[3-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate (PubChem CID 59455670) has the molecular formula C27H23F2N5O3S and a molecular weight of 535.58 g/mol. Its IUPAC name is [(3S,5S)-5-amino-1-[3-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate.

Molecular Properties

Compound Name[(3S,5S)-5-amino-1-[3-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate
PubChem CID59455670
Molecular FormulaC27H23F2N5O3S
Molecular Weight535.58 g/mol
Exact Mass535.15
IUPAC Name[(3S,5S)-5-amino-1-[3-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate
SMILESN[C@H]1C[C@H](OC(=O)c2ccccc2)CN(c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C1
InChIInChI=1S/C27H23F2N5O3S/c28-19-7-4-8-20(29)24(19)26-33-22(15-38-26)25(35)32-21-12-31-10-9-23(21)34-13-17(30)11-18(14-34)37-27(36)16-5-2-1-3-6-16/h1-10,12,15,17-18H,11,13-14,30H2,(H,32,35)/t17-,18-/m0/s1
InChIKeyTUBFODOWKUPMBD-ROUUACIJSA-N
XLogP4.50
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.58
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-5-amino-1-[3-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate?
The IUPAC name of [(3S,5S)-5-amino-1-[3-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate (CID 59455670) is [(3S,5S)-5-amino-1-[3-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate.
What is the SMILES notation for [(3S,5S)-5-amino-1-[3-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate?
The canonical SMILES for [(3S,5S)-5-amino-1-[3-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate is N[C@H]1C[C@H](OC(=O)c2ccccc2)CN(c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C1.
What is the InChIKey of [(3S,5S)-5-amino-1-[3-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate?
The InChIKey is TUBFODOWKUPMBD-ROUUACIJSA-N. The full InChI is InChI=1S/C27H23F2N5O3S/c28-19-7-4-8-20(29)24(19)26-33-22(15-38-26)25(35)32-21-12-31-10-9-23(21)34-13-17(30)11-18(14-34)37-27(36)16-5-2-1-3-6-16/h1-10,12,15,17-18H,11,13-14,30H2,(H,32,35)/t17-,18-/m0/s1.
What are the key properties of [(3S,5S)-5-amino-1-[3-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate?
[(3S,5S)-5-amino-1-[3-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate has a molecular weight of 535.58 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-5-amino-1-[3-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate is sourced from PubChem (CID 59455670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).