5-[(3-cyanophenyl)methyl]-N-(9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl)-1,3-thiazole-2-carboxamide

C22H19N5O2S — CID 130299109

IUPAC5-[(3-cyanophenyl)methyl]-N-(9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl)-1,3-thiazole-2-carboxamide
SMILESCN1C(=O)C(NC(=O)c2ncc(Cc3cccc(C#N)c3)s2)CCc2cccnc21
InChIInChI=1S/C22H19N5O2S/c1-27-19-16(6-3-9-24-19)7-8-18(22(27)29)26-20(28)21-25-13-17(30-21)11-14-4-2-5-15(10-14)12-23/h2-6,9-10,13,18H,7-8,11H2,1H3,(H,26,28)
InChIKeyOXHYJBSSQQMSSZ-UHFFFAOYSA-N
MW417.49 g/mol
LogP2.71
Rot. Bonds4

About 5-[(3-cyanophenyl)methyl]-N-(9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl)-1,3-thiazole-2-carboxamide

5-[(3-cyanophenyl)methyl]-N-(9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl)-1,3-thiazole-2-carboxamide (PubChem CID 130299109) has the molecular formula C22H19N5O2S and a molecular weight of 417.49 g/mol. Its IUPAC name is 5-[(3-cyanophenyl)methyl]-N-(9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl)-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name5-[(3-cyanophenyl)methyl]-N-(9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl)-1,3-thiazole-2-carboxamide
PubChem CID130299109
Molecular FormulaC22H19N5O2S
Molecular Weight417.49 g/mol
Exact Mass417.13
IUPAC Name5-[(3-cyanophenyl)methyl]-N-(9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl)-1,3-thiazole-2-carboxamide
SMILESCN1C(=O)C(NC(=O)c2ncc(Cc3cccc(C#N)c3)s2)CCc2cccnc21
InChIInChI=1S/C22H19N5O2S/c1-27-19-16(6-3-9-24-19)7-8-18(22(27)29)26-20(28)21-25-13-17(30-21)11-14-4-2-5-15(10-14)12-23/h2-6,9-10,13,18H,7-8,11H2,1H3,(H,26,28)
InChIKeyOXHYJBSSQQMSSZ-UHFFFAOYSA-N
XLogP2.71
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-cyanophenyl)methyl]-N-(9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl)-1,3-thiazole-2-carboxamide?
The IUPAC name of 5-[(3-cyanophenyl)methyl]-N-(9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl)-1,3-thiazole-2-carboxamide (CID 130299109) is 5-[(3-cyanophenyl)methyl]-N-(9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl)-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 5-[(3-cyanophenyl)methyl]-N-(9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl)-1,3-thiazole-2-carboxamide?
The canonical SMILES for 5-[(3-cyanophenyl)methyl]-N-(9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl)-1,3-thiazole-2-carboxamide is CN1C(=O)C(NC(=O)c2ncc(Cc3cccc(C#N)c3)s2)CCc2cccnc21.
What is the InChIKey of 5-[(3-cyanophenyl)methyl]-N-(9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl)-1,3-thiazole-2-carboxamide?
The InChIKey is OXHYJBSSQQMSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O2S/c1-27-19-16(6-3-9-24-19)7-8-18(22(27)29)26-20(28)21-25-13-17(30-21)11-14-4-2-5-15(10-14)12-23/h2-6,9-10,13,18H,7-8,11H2,1H3,(H,26,28).
What are the key properties of 5-[(3-cyanophenyl)methyl]-N-(9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl)-1,3-thiazole-2-carboxamide?
5-[(3-cyanophenyl)methyl]-N-(9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl)-1,3-thiazole-2-carboxamide has a molecular weight of 417.49 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-cyanophenyl)methyl]-N-(9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 130299109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).