2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(3-imidazol-1-ylpropyl)acetamide

C16H17ClN4O2S — CID 30944471

IUPAC2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(3-imidazol-1-ylpropyl)acetamide
SMILESO=C(C[C@H]1Sc2ccc(Cl)cc2NC1=O)NCCCn1ccnc1
InChIInChI=1S/C16H17ClN4O2S/c17-11-2-3-13-12(8-11)20-16(23)14(24-13)9-15(22)19-4-1-6-21-7-5-18-10-21/h2-3,5,7-8,10,14H,1,4,6,9H2,(H,19,22)(H,20,23)/t14-/m1/s1
InChIKeyQGMIXGFGZKBXDF-CQSZACIVSA-N
MW364.86 g/mol
LogP2.55
Rot. Bonds6

About 2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(3-imidazol-1-ylpropyl)acetamide

2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(3-imidazol-1-ylpropyl)acetamide (PubChem CID 30944471) has the molecular formula C16H17ClN4O2S and a molecular weight of 364.86 g/mol. Its IUPAC name is 2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(3-imidazol-1-ylpropyl)acetamide.

Molecular Properties

Compound Name2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(3-imidazol-1-ylpropyl)acetamide
PubChem CID30944471
Molecular FormulaC16H17ClN4O2S
Molecular Weight364.86 g/mol
Exact Mass364.08
IUPAC Name2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(3-imidazol-1-ylpropyl)acetamide
SMILESO=C(C[C@H]1Sc2ccc(Cl)cc2NC1=O)NCCCn1ccnc1
InChIInChI=1S/C16H17ClN4O2S/c17-11-2-3-13-12(8-11)20-16(23)14(24-13)9-15(22)19-4-1-6-21-7-5-18-10-21/h2-3,5,7-8,10,14H,1,4,6,9H2,(H,19,22)(H,20,23)/t14-/m1/s1
InChIKeyQGMIXGFGZKBXDF-CQSZACIVSA-N
XLogP2.55
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.86
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-aminobutyl)-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide;hydrochloride
CID 119495534
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(2-pyrazol-1-ylphenyl)acetamide
CID 55932309
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(3-fluoro-4-pyrazol-1-ylphenyl)acetamide
CID 55958118
2-(3,4-dichlorophenyl)-N-(3-imidazol-1-ylpropyl)acetamide
CID 47099773
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(2-piperidin-3-ylethyl)acetamide;hydrochloride
CID 119555663
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]acetamide
CID 17493187
4-(2,4-dichlorophenoxy)-N-(3-imidazol-1-ylpropyl)butanamide
CID 2842888
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(1-pyridin-3-ylethyl)acetamide
CID 16613109
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[(3-sulfamoylphenyl)methyl]acetamide
CID 55641555
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[(2-nitrophenyl)methyl]acetamide
CID 87019940
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]acetamide
CID 24620261
2-[(4-chlorophenyl)methylsulfonyl]-N-(3-imidazol-1-ylpropyl)acetamide
CID 17225113

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(3-imidazol-1-ylpropyl)acetamide?
The IUPAC name of 2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(3-imidazol-1-ylpropyl)acetamide (CID 30944471) is 2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(3-imidazol-1-ylpropyl)acetamide.
What is the SMILES notation for 2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(3-imidazol-1-ylpropyl)acetamide?
The canonical SMILES for 2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(3-imidazol-1-ylpropyl)acetamide is O=C(C[C@H]1Sc2ccc(Cl)cc2NC1=O)NCCCn1ccnc1.
What is the InChIKey of 2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(3-imidazol-1-ylpropyl)acetamide?
The InChIKey is QGMIXGFGZKBXDF-CQSZACIVSA-N. The full InChI is InChI=1S/C16H17ClN4O2S/c17-11-2-3-13-12(8-11)20-16(23)14(24-13)9-15(22)19-4-1-6-21-7-5-18-10-21/h2-3,5,7-8,10,14H,1,4,6,9H2,(H,19,22)(H,20,23)/t14-/m1/s1.
What are the key properties of 2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(3-imidazol-1-ylpropyl)acetamide?
2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(3-imidazol-1-ylpropyl)acetamide has a molecular weight of 364.86 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(3-imidazol-1-ylpropyl)acetamide is sourced from PubChem (CID 30944471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).