2-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-1,3-thiazol-4-yl]-N-methoxy-N-methylacetamide

C20H18ClN3O3S — CID 139702382

IUPAC2-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-1,3-thiazol-4-yl]-N-methoxy-N-methylacetamide
SMILESCON(C)C(=O)Cc1csc(N2Cc3ccccc3Oc3ccc(Cl)cc32)n1
InChIInChI=1S/C20H18ClN3O3S/c1-23(26-2)19(25)10-15-12-28-20(22-15)24-11-13-5-3-4-6-17(13)27-18-8-7-14(21)9-16(18)24/h3-9,12H,10-11H2,1-2H3
InChIKeyKZFUFZGFKHSXBJ-UHFFFAOYSA-N
MW415.90 g/mol
LogP4.80
Rot. Bonds4

About 2-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-1,3-thiazol-4-yl]-N-methoxy-N-methylacetamide

2-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-1,3-thiazol-4-yl]-N-methoxy-N-methylacetamide (PubChem CID 139702382) has the molecular formula C20H18ClN3O3S and a molecular weight of 415.90 g/mol. Its IUPAC name is 2-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-1,3-thiazol-4-yl]-N-methoxy-N-methylacetamide.

Molecular Properties

Compound Name2-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-1,3-thiazol-4-yl]-N-methoxy-N-methylacetamide
PubChem CID139702382
Molecular FormulaC20H18ClN3O3S
Molecular Weight415.90 g/mol
Exact Mass415.08
IUPAC Name2-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-1,3-thiazol-4-yl]-N-methoxy-N-methylacetamide
SMILESCON(C)C(=O)Cc1csc(N2Cc3ccccc3Oc3ccc(Cl)cc32)n1
InChIInChI=1S/C20H18ClN3O3S/c1-23(26-2)19(25)10-15-12-28-20(22-15)24-11-13-5-3-4-6-17(13)27-18-8-7-14(21)9-16(18)24/h3-9,12H,10-11H2,1-2H3
InChIKeyKZFUFZGFKHSXBJ-UHFFFAOYSA-N
XLogP4.80
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-1,3-thiazol-4-yl]-N-methoxy-N-methylacetamide?
The IUPAC name of 2-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-1,3-thiazol-4-yl]-N-methoxy-N-methylacetamide (CID 139702382) is 2-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-1,3-thiazol-4-yl]-N-methoxy-N-methylacetamide.
What is the SMILES notation for 2-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-1,3-thiazol-4-yl]-N-methoxy-N-methylacetamide?
The canonical SMILES for 2-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-1,3-thiazol-4-yl]-N-methoxy-N-methylacetamide is CON(C)C(=O)Cc1csc(N2Cc3ccccc3Oc3ccc(Cl)cc32)n1.
What is the InChIKey of 2-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-1,3-thiazol-4-yl]-N-methoxy-N-methylacetamide?
The InChIKey is KZFUFZGFKHSXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O3S/c1-23(26-2)19(25)10-15-12-28-20(22-15)24-11-13-5-3-4-6-17(13)27-18-8-7-14(21)9-16(18)24/h3-9,12H,10-11H2,1-2H3.
What are the key properties of 2-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-1,3-thiazol-4-yl]-N-methoxy-N-methylacetamide?
2-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-1,3-thiazol-4-yl]-N-methoxy-N-methylacetamide has a molecular weight of 415.90 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-1,3-thiazol-4-yl]-N-methoxy-N-methylacetamide is sourced from PubChem (CID 139702382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).