2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide

C23H21ClFN5O2S — CID 154836401

IUPAC2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
SMILESO=C(CC1Sc2ccc(Cl)cc2NC1=O)Nc1cc(-c2nnc3n2CCCCC3)ccc1F
InChIInChI=1S/C23H21ClFN5O2S/c24-14-6-8-18-17(11-14)27-23(32)19(33-18)12-21(31)26-16-10-13(5-7-15(16)25)22-29-28-20-4-2-1-3-9-30(20)22/h5-8,10-11,19H,1-4,9,12H2,(H,26,31)(H,27,32)
InChIKeyRWAVZYNZHMBDDV-UHFFFAOYSA-N
MW485.97 g/mol
LogP4.91
Rot. Bonds4

About 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide

2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide (PubChem CID 154836401) has the molecular formula C23H21ClFN5O2S and a molecular weight of 485.97 g/mol. Its IUPAC name is 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
PubChem CID154836401
Molecular FormulaC23H21ClFN5O2S
Molecular Weight485.97 g/mol
Exact Mass485.11
IUPAC Name2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
SMILESO=C(CC1Sc2ccc(Cl)cc2NC1=O)Nc1cc(-c2nnc3n2CCCCC3)ccc1F
InChIInChI=1S/C23H21ClFN5O2S/c24-14-6-8-18-17(11-14)27-23(32)19(33-18)12-21(31)26-16-10-13(5-7-15(16)25)22-29-28-20-4-2-1-3-9-30(20)22/h5-8,10-11,19H,1-4,9,12H2,(H,26,31)(H,27,32)
InChIKeyRWAVZYNZHMBDDV-UHFFFAOYSA-N
XLogP4.91
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.97
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?
The IUPAC name of 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide (CID 154836401) is 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide.
What is the SMILES notation for 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?
The canonical SMILES for 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide is O=C(CC1Sc2ccc(Cl)cc2NC1=O)Nc1cc(-c2nnc3n2CCCCC3)ccc1F.
What is the InChIKey of 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?
The InChIKey is RWAVZYNZHMBDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN5O2S/c24-14-6-8-18-17(11-14)27-23(32)19(33-18)12-21(31)26-16-10-13(5-7-15(16)25)22-29-28-20-4-2-1-3-9-30(20)22/h5-8,10-11,19H,1-4,9,12H2,(H,26,31)(H,27,32).
What are the key properties of 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide has a molecular weight of 485.97 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide is sourced from PubChem (CID 154836401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).