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

C27H22F2N4O3S — CID 143858590

IUPAC[(3S)-1-[3-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate
SMILESO=C(O[C@H]1CCCN(c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C1)c1ccccc1
InChIInChI=1S/C27H22F2N4O3S/c28-19-9-4-10-20(29)24(19)26-32-22(16-37-26)25(34)31-21-14-30-12-11-23(21)33-13-5-8-18(15-33)36-27(35)17-6-2-1-3-7-17/h1-4,6-7,9-12,14,16,18H,5,8,13,15H2,(H,31,34)/t18-/m0/s1
InChIKeyNCEBJEURLARPDZ-SFHVURJKSA-N
MW520.56 g/mol
LogP5.56
Rot. Bonds6

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

[(3S)-1-[3-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate (PubChem CID 143858590) has the molecular formula C27H22F2N4O3S and a molecular weight of 520.56 g/mol. Its IUPAC name is [(3S)-1-[3-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate.

Molecular Properties

Compound Name[(3S)-1-[3-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate
PubChem CID143858590
Molecular FormulaC27H22F2N4O3S
Molecular Weight520.56 g/mol
Exact Mass520.14
IUPAC Name[(3S)-1-[3-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate
SMILESO=C(O[C@H]1CCCN(c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C1)c1ccccc1
InChIInChI=1S/C27H22F2N4O3S/c28-19-9-4-10-20(29)24(19)26-32-22(16-37-26)25(34)31-21-14-30-12-11-23(21)33-13-5-8-18(15-33)36-27(35)17-6-2-1-3-7-17/h1-4,6-7,9-12,14,16,18H,5,8,13,15H2,(H,31,34)/t18-/m0/s1
InChIKeyNCEBJEURLARPDZ-SFHVURJKSA-N
XLogP5.56
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.56
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[3-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate?
The IUPAC name of [(3S)-1-[3-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate (CID 143858590) is [(3S)-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)-1-[3-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate?
The canonical SMILES for [(3S)-1-[3-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate is O=C(O[C@H]1CCCN(c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C1)c1ccccc1.
What is the InChIKey of [(3S)-1-[3-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate?
The InChIKey is NCEBJEURLARPDZ-SFHVURJKSA-N. The full InChI is InChI=1S/C27H22F2N4O3S/c28-19-9-4-10-20(29)24(19)26-32-22(16-37-26)25(34)31-21-14-30-12-11-23(21)33-13-5-8-18(15-33)36-27(35)17-6-2-1-3-7-17/h1-4,6-7,9-12,14,16,18H,5,8,13,15H2,(H,31,34)/t18-/m0/s1.
What are the key properties of [(3S)-1-[3-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate?
[(3S)-1-[3-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate has a molecular weight of 520.56 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[3-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate is sourced from PubChem (CID 143858590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).