N-butyl-N-(4-octyl-3-oxo-1,4-benzothiazin-6-yl)benzamide

C27H36N2O2S — CID 11080916

IUPACN-butyl-N-(4-octyl-3-oxo-1,4-benzothiazin-6-yl)benzamide
SMILESCCCCCCCCN1C(=O)CSc2ccc(N(CCCC)C(=O)c3ccccc3)cc21
InChIInChI=1S/C27H36N2O2S/c1-3-5-7-8-9-13-19-29-24-20-23(16-17-25(24)32-21-26(29)30)28(18-6-4-2)27(31)22-14-11-10-12-15-22/h10-12,14-17,20H,3-9,13,18-19,21H2,1-2H3
InChIKeyJCSHHGPVFQTIAP-UHFFFAOYSA-N
MW452.66 g/mol
LogP6.93
Rot. Bonds12

About N-butyl-N-(4-octyl-3-oxo-1,4-benzothiazin-6-yl)benzamide

N-butyl-N-(4-octyl-3-oxo-1,4-benzothiazin-6-yl)benzamide (PubChem CID 11080916) has the molecular formula C27H36N2O2S and a molecular weight of 452.66 g/mol. Its IUPAC name is N-butyl-N-(4-octyl-3-oxo-1,4-benzothiazin-6-yl)benzamide.

Molecular Properties

Compound NameN-butyl-N-(4-octyl-3-oxo-1,4-benzothiazin-6-yl)benzamide
PubChem CID11080916
Molecular FormulaC27H36N2O2S
Molecular Weight452.66 g/mol
Exact Mass452.25
IUPAC NameN-butyl-N-(4-octyl-3-oxo-1,4-benzothiazin-6-yl)benzamide
SMILESCCCCCCCCN1C(=O)CSc2ccc(N(CCCC)C(=O)c3ccccc3)cc21
InChIInChI=1S/C27H36N2O2S/c1-3-5-7-8-9-13-19-29-24-20-23(16-17-25(24)32-21-26(29)30)28(18-6-4-2)27(31)22-14-11-10-12-15-22/h10-12,14-17,20H,3-9,13,18-19,21H2,1-2H3
InChIKeyJCSHHGPVFQTIAP-UHFFFAOYSA-N
XLogP6.93
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.66
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-oxo-4-pentyl-1,4-benzothiazine-6-carboxylate
CID 10757135
4-octyl-6-(octylamino)-1,4-benzothiazin-3-one
CID 10949499
N-(diaminomethylidene)-3-oxo-4-pentyl-1,4-benzothiazine-6-carboxamide
CID 10543700
4-[2-(benzylamino)-2-oxoethyl]-N,N-dimethyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 50777166
3-bromo-N-butyl-N-phenylbenzamide
CID 17256559
2-[6-(dipropylsulfamoyl)-3-oxo-1,4-benzothiazin-4-yl]-N-heptylacetamide
CID 46372472
4-(6-formyl-3-oxo-1,4-benzothiazin-4-yl)butanoic acid
CID 84616152
4-but-3-enyl-3-oxo-1,4-benzothiazine-6-carboxylic acid
CID 84616193
N,N-diethyl-3-oxo-4-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1,4-benzothiazine-6-carboxamide
CID 50777221
ethane;ethyl 4-(4-methoxybutyl)-3-oxo-1,4-benzothiazine-6-carboxylate
CID 143729471
N,N-diethyl-3-oxo-4-[2-oxo-2-(propan-2-ylamino)ethyl]-1,4-benzothiazine-6-carboxamide
CID 50776976
4-bromo-N-butyl-N-phenylbenzamide
CID 3934058

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(4-octyl-3-oxo-1,4-benzothiazin-6-yl)benzamide?
The IUPAC name of N-butyl-N-(4-octyl-3-oxo-1,4-benzothiazin-6-yl)benzamide (CID 11080916) is N-butyl-N-(4-octyl-3-oxo-1,4-benzothiazin-6-yl)benzamide.
What is the SMILES notation for N-butyl-N-(4-octyl-3-oxo-1,4-benzothiazin-6-yl)benzamide?
The canonical SMILES for N-butyl-N-(4-octyl-3-oxo-1,4-benzothiazin-6-yl)benzamide is CCCCCCCCN1C(=O)CSc2ccc(N(CCCC)C(=O)c3ccccc3)cc21.
What is the InChIKey of N-butyl-N-(4-octyl-3-oxo-1,4-benzothiazin-6-yl)benzamide?
The InChIKey is JCSHHGPVFQTIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O2S/c1-3-5-7-8-9-13-19-29-24-20-23(16-17-25(24)32-21-26(29)30)28(18-6-4-2)27(31)22-14-11-10-12-15-22/h10-12,14-17,20H,3-9,13,18-19,21H2,1-2H3.
What are the key properties of N-butyl-N-(4-octyl-3-oxo-1,4-benzothiazin-6-yl)benzamide?
N-butyl-N-(4-octyl-3-oxo-1,4-benzothiazin-6-yl)benzamide has a molecular weight of 452.66 g/mol, XLogP of 6.93, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(4-octyl-3-oxo-1,4-benzothiazin-6-yl)benzamide is sourced from PubChem (CID 11080916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).