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

C22H19N5O3S — CID 130314192

IUPAC5-benzyl-4-cyano-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide
SMILESC[C@H]1Oc2cccnc2N(C)C(=O)[C@H]1NC(=O)c1nc(C#N)c(Cc2ccccc2)s1
InChIInChI=1S/C22H19N5O3S/c1-13-18(22(29)27(2)19-16(30-13)9-6-10-24-19)26-20(28)21-25-15(12-23)17(31-21)11-14-7-4-3-5-8-14/h3-10,13,18H,11H2,1-2H3,(H,26,28)/t13-,18+/m1/s1
InChIKeyRSJMSEYLAANYDU-ACJLOTCBSA-N
MW433.49 g/mol
LogP2.54
Rot. Bonds4

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

5-benzyl-4-cyano-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide (PubChem CID 130314192) has the molecular formula C22H19N5O3S and a molecular weight of 433.49 g/mol. Its IUPAC name is 5-benzyl-4-cyano-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name5-benzyl-4-cyano-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide
PubChem CID130314192
Molecular FormulaC22H19N5O3S
Molecular Weight433.49 g/mol
Exact Mass433.12
IUPAC Name5-benzyl-4-cyano-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide
SMILESC[C@H]1Oc2cccnc2N(C)C(=O)[C@H]1NC(=O)c1nc(C#N)c(Cc2ccccc2)s1
InChIInChI=1S/C22H19N5O3S/c1-13-18(22(29)27(2)19-16(30-13)9-6-10-24-19)26-20(28)21-25-15(12-23)17(31-21)11-14-7-4-3-5-8-14/h3-10,13,18H,11H2,1-2H3,(H,26,28)/t13-,18+/m1/s1
InChIKeyRSJMSEYLAANYDU-ACJLOTCBSA-N
XLogP2.54
TPSA108.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-benzyl-4-cyano-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-4-cyano-N-[(2R,3S)-2,5-dimethyl-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-cyano-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide (CID 130314192) is 5-benzyl-4-cyano-N-[(2R,3S)-2,5-dimethyl-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-cyano-N-[(2R,3S)-2,5-dimethyl-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-cyano-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide is C[C@H]1Oc2cccnc2N(C)C(=O)[C@H]1NC(=O)c1nc(C#N)c(Cc2ccccc2)s1.
What is the InChIKey of 5-benzyl-4-cyano-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide?
The InChIKey is RSJMSEYLAANYDU-ACJLOTCBSA-N. The full InChI is InChI=1S/C22H19N5O3S/c1-13-18(22(29)27(2)19-16(30-13)9-6-10-24-19)26-20(28)21-25-15(12-23)17(31-21)11-14-7-4-3-5-8-14/h3-10,13,18H,11H2,1-2H3,(H,26,28)/t13-,18+/m1/s1.
What are the key properties of 5-benzyl-4-cyano-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide?
5-benzyl-4-cyano-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide has a molecular weight of 433.49 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-4-cyano-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 130314192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).