5-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide

C20H17FN4O3S — CID 130299381

IUPAC5-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2nc(F)c(Cc3ccccc3)s2)COc2cccnc21
InChIInChI=1S/C20H17FN4O3S/c1-25-17-14(8-5-9-22-17)28-11-13(20(25)27)23-18(26)19-24-16(21)15(29-19)10-12-6-3-2-4-7-12/h2-9,13H,10-11H2,1H3,(H,23,26)/t13-/m0/s1
InChIKeyCXMKSWPGBPKYJR-ZDUSSCGKSA-N
MW412.45 g/mol
LogP2.42
Rot. Bonds4

About 5-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide

5-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide (PubChem CID 130299381) has the molecular formula C20H17FN4O3S and a molecular weight of 412.45 g/mol. Its IUPAC name is 5-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name5-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide
PubChem CID130299381
Molecular FormulaC20H17FN4O3S
Molecular Weight412.45 g/mol
Exact Mass412.10
IUPAC Name5-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2nc(F)c(Cc3ccccc3)s2)COc2cccnc21
InChIInChI=1S/C20H17FN4O3S/c1-25-17-14(8-5-9-22-17)28-11-13(20(25)27)23-18(26)19-24-16(21)15(29-19)10-12-6-3-2-4-7-12/h2-9,13H,10-11H2,1H3,(H,23,26)/t13-/m0/s1
InChIKeyCXMKSWPGBPKYJR-ZDUSSCGKSA-N
XLogP2.42
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide?
The IUPAC name of 5-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide (CID 130299381) is 5-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 5-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for 5-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide is CN1C(=O)[C@@H](NC(=O)c2nc(F)c(Cc3ccccc3)s2)COc2cccnc21.
What is the InChIKey of 5-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide?
The InChIKey is CXMKSWPGBPKYJR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H17FN4O3S/c1-25-17-14(8-5-9-22-17)28-11-13(20(25)27)23-18(26)19-24-16(21)15(29-19)10-12-6-3-2-4-7-12/h2-9,13H,10-11H2,1H3,(H,23,26)/t13-/m0/s1.
What are the key properties of 5-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide?
5-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide has a molecular weight of 412.45 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 130299381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).