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

C19H17N5O3S — CID 130299324

IUPACN-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-5-(pyridin-2-ylmethyl)-1,3-thiazole-2-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2ncc(Cc3ccccn3)s2)COc2cccnc21
InChIInChI=1S/C19H17N5O3S/c1-24-16-15(6-4-8-21-16)27-11-14(19(24)26)23-17(25)18-22-10-13(28-18)9-12-5-2-3-7-20-12/h2-8,10,14H,9,11H2,1H3,(H,23,25)/t14-/m0/s1
InChIKeyIMNFMFYFRADLJC-AWEZNQCLSA-N
MW395.44 g/mol
LogP1.68
Rot. Bonds4

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

N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-5-(pyridin-2-ylmethyl)-1,3-thiazole-2-carboxamide (PubChem CID 130299324) has the molecular formula C19H17N5O3S and a molecular weight of 395.44 g/mol. Its IUPAC name is N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-5-(pyridin-2-ylmethyl)-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-5-(pyridin-2-ylmethyl)-1,3-thiazole-2-carboxamide
PubChem CID130299324
Molecular FormulaC19H17N5O3S
Molecular Weight395.44 g/mol
Exact Mass395.11
IUPAC NameN-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-5-(pyridin-2-ylmethyl)-1,3-thiazole-2-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2ncc(Cc3ccccn3)s2)COc2cccnc21
InChIInChI=1S/C19H17N5O3S/c1-24-16-15(6-4-8-21-16)27-11-14(19(24)26)23-17(25)18-22-10-13(28-18)9-12-5-2-3-7-20-12/h2-8,10,14H,9,11H2,1H3,(H,23,25)/t14-/m0/s1
InChIKeyIMNFMFYFRADLJC-AWEZNQCLSA-N
XLogP1.68
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-5-(pyridin-2-ylmethyl)-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-5-(pyridin-2-ylmethyl)-1,3-thiazole-2-carboxamide (CID 130299324) is N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-5-(pyridin-2-ylmethyl)-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-5-(pyridin-2-ylmethyl)-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-5-(pyridin-2-ylmethyl)-1,3-thiazole-2-carboxamide is CN1C(=O)[C@@H](NC(=O)c2ncc(Cc3ccccn3)s2)COc2cccnc21.
What is the InChIKey of N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-5-(pyridin-2-ylmethyl)-1,3-thiazole-2-carboxamide?
The InChIKey is IMNFMFYFRADLJC-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H17N5O3S/c1-24-16-15(6-4-8-21-16)27-11-14(19(24)26)23-17(25)18-22-10-13(28-18)9-12-5-2-3-7-20-12/h2-8,10,14H,9,11H2,1H3,(H,23,25)/t14-/m0/s1.
What are the key properties of N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-5-(pyridin-2-ylmethyl)-1,3-thiazole-2-carboxamide?
N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-5-(pyridin-2-ylmethyl)-1,3-thiazole-2-carboxamide has a molecular weight of 395.44 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-5-(pyridin-2-ylmethyl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 130299324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).