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

C22H20N4O3S — CID 130313909

IUPACN-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-5-(1-phenylcyclopropyl)-1,3-thiazole-2-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2ncc(C3(c4ccccc4)CC3)s2)COc2cccnc21
InChIInChI=1S/C22H20N4O3S/c1-26-18-16(8-5-11-23-18)29-13-15(21(26)28)25-19(27)20-24-12-17(30-20)22(9-10-22)14-6-3-2-4-7-14/h2-8,11-12,15H,9-10,13H2,1H3,(H,25,27)/t15-/m0/s1
InChIKeyXZLWBGOMMPUBRD-HNNXBMFYSA-N
MW420.49 g/mol
LogP2.77
Rot. Bonds4

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

N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-5-(1-phenylcyclopropyl)-1,3-thiazole-2-carboxamide (PubChem CID 130313909) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-5-(1-phenylcyclopropyl)-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-(1-phenylcyclopropyl)-1,3-thiazole-2-carboxamide
PubChem CID130313909
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC NameN-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-5-(1-phenylcyclopropyl)-1,3-thiazole-2-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2ncc(C3(c4ccccc4)CC3)s2)COc2cccnc21
InChIInChI=1S/C22H20N4O3S/c1-26-18-16(8-5-11-23-18)29-13-15(21(26)28)25-19(27)20-24-12-17(30-20)22(9-10-22)14-6-3-2-4-7-14/h2-8,11-12,15H,9-10,13H2,1H3,(H,25,27)/t15-/m0/s1
InChIKeyXZLWBGOMMPUBRD-HNNXBMFYSA-N
XLogP2.77
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-5-(1-phenylcyclopropyl)-1,3-thiazole-2-carboxamide with MolForge

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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-(1-phenylcyclopropyl)-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-(1-phenylcyclopropyl)-1,3-thiazole-2-carboxamide (CID 130313909) is N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-5-(1-phenylcyclopropyl)-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-(1-phenylcyclopropyl)-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-(1-phenylcyclopropyl)-1,3-thiazole-2-carboxamide is CN1C(=O)[C@@H](NC(=O)c2ncc(C3(c4ccccc4)CC3)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-(1-phenylcyclopropyl)-1,3-thiazole-2-carboxamide?
The InChIKey is XZLWBGOMMPUBRD-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H20N4O3S/c1-26-18-16(8-5-11-23-18)29-13-15(21(26)28)25-19(27)20-24-12-17(30-20)22(9-10-22)14-6-3-2-4-7-14/h2-8,11-12,15H,9-10,13H2,1H3,(H,25,27)/t15-/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-(1-phenylcyclopropyl)-1,3-thiazole-2-carboxamide?
N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-5-(1-phenylcyclopropyl)-1,3-thiazole-2-carboxamide has a molecular weight of 420.49 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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-(1-phenylcyclopropyl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 130313909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).