3-(3-fluoro-2-pyridinyl)-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

C26H22FN5O4S — CID 175856581

IUPAC3-(3-fluoro-2-pyridinyl)-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2cn3c(-c4ncccc4F)csc3n2)COc2ccc(C#CC(C)(C)O)cc21
InChIInChI=1S/C26H22FN5O4S/c1-26(2,35)9-8-15-6-7-21-19(11-15)31(3)24(34)18(13-36-21)29-23(33)17-12-32-20(14-37-25(32)30-17)22-16(27)5-4-10-28-22/h4-7,10-12,14,18,35H,13H2,1-3H3,(H,29,33)/t18-/m0/s1
InChIKeyIRHSIZZXPPGFCR-SFHVURJKSA-N
MW519.56 g/mol
LogP2.87
Rot. Bonds3

About 3-(3-fluoro-2-pyridinyl)-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

3-(3-fluoro-2-pyridinyl)-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide (PubChem CID 175856581) has the molecular formula C26H22FN5O4S and a molecular weight of 519.56 g/mol. Its IUPAC name is 3-(3-fluoro-2-pyridinyl)-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide.

Molecular Properties

Compound Name3-(3-fluoro-2-pyridinyl)-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
PubChem CID175856581
Molecular FormulaC26H22FN5O4S
Molecular Weight519.56 g/mol
Exact Mass519.14
IUPAC Name3-(3-fluoro-2-pyridinyl)-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2cn3c(-c4ncccc4F)csc3n2)COc2ccc(C#CC(C)(C)O)cc21
InChIInChI=1S/C26H22FN5O4S/c1-26(2,35)9-8-15-6-7-21-19(11-15)31(3)24(34)18(13-36-21)29-23(33)17-12-32-20(14-37-25(32)30-17)22-16(27)5-4-10-28-22/h4-7,10-12,14,18,35H,13H2,1-3H3,(H,29,33)/t18-/m0/s1
InChIKeyIRHSIZZXPPGFCR-SFHVURJKSA-N
XLogP2.87
TPSA109.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.56
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-2-pyridinyl)-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide?
The IUPAC name of 3-(3-fluoro-2-pyridinyl)-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide (CID 175856581) is 3-(3-fluoro-2-pyridinyl)-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide.
What is the SMILES notation for 3-(3-fluoro-2-pyridinyl)-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide?
The canonical SMILES for 3-(3-fluoro-2-pyridinyl)-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide is CN1C(=O)[C@@H](NC(=O)c2cn3c(-c4ncccc4F)csc3n2)COc2ccc(C#CC(C)(C)O)cc21.
What is the InChIKey of 3-(3-fluoro-2-pyridinyl)-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide?
The InChIKey is IRHSIZZXPPGFCR-SFHVURJKSA-N. The full InChI is InChI=1S/C26H22FN5O4S/c1-26(2,35)9-8-15-6-7-21-19(11-15)31(3)24(34)18(13-36-21)29-23(33)17-12-32-20(14-37-25(32)30-17)22-16(27)5-4-10-28-22/h4-7,10-12,14,18,35H,13H2,1-3H3,(H,29,33)/t18-/m0/s1.
What are the key properties of 3-(3-fluoro-2-pyridinyl)-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide?
3-(3-fluoro-2-pyridinyl)-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide has a molecular weight of 519.56 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-2-pyridinyl)-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide is sourced from PubChem (CID 175856581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).