[4-(4-butylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-piperidin-1-ylmethanone

C24H28N2O3S — CID 46390725

IUPAC[4-(4-butylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-piperidin-1-ylmethanone
SMILESCCCCc1ccc(N2C=C(C(=O)N3CCCCC3)S(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C24H28N2O3S/c1-2-3-9-19-12-14-20(15-13-19)26-18-23(24(27)25-16-7-4-8-17-25)30(28,29)22-11-6-5-10-21(22)26/h5-6,10-15,18H,2-4,7-9,16-17H2,1H3
InChIKeyNMDFEZIVFZJZFB-UHFFFAOYSA-N
MW424.57 g/mol
LogP4.81
Rot. Bonds5

About [4-(4-butylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-piperidin-1-ylmethanone

[4-(4-butylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-piperidin-1-ylmethanone (PubChem CID 46390725) has the molecular formula C24H28N2O3S and a molecular weight of 424.57 g/mol. Its IUPAC name is [4-(4-butylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[4-(4-butylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-piperidin-1-ylmethanone
PubChem CID46390725
Molecular FormulaC24H28N2O3S
Molecular Weight424.57 g/mol
Exact Mass424.18
IUPAC Name[4-(4-butylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-piperidin-1-ylmethanone
SMILESCCCCc1ccc(N2C=C(C(=O)N3CCCCC3)S(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C24H28N2O3S/c1-2-3-9-19-12-14-20(15-13-19)26-18-23(24(27)25-16-7-4-8-17-25)30(28,29)22-11-6-5-10-21(22)26/h5-6,10-15,18H,2-4,7-9,16-17H2,1H3
InChIKeyNMDFEZIVFZJZFB-UHFFFAOYSA-N
XLogP4.81
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_66_one(8)', 'substructure': 'N/A'}

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Related Compounds

(4-butylphenyl)-pyrrolidin-1-ylmethanone
CID 60674990
[4-(3,5-difluorophenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-morpholin-4-ylmethanone
CID 53125597
[4-(4-butylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-ethoxyphenyl)methanone
CID 46297270
3-[2-(4-methylpiperidine-1-carbonyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile
CID 53125581
(4-butylphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 17217763
N-(4-butylphenyl)pyrrolidine-1-carboxamide
CID 6467545
2-(azepan-1-yl)-N-(4-butylphenyl)-2-oxoacetamide
CID 108502414
4-[2-(4-ethoxybenzoyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile
CID 46297133
bis(1,4-dioctylbenzene);phthalic acid
CID 174721036
[1-[(4-methoxyphenyl)methyl]-4,4-dioxo-4λ6,1,2-benzothiadiazin-3-yl]-pyrrolidin-1-ylmethanone
CID 53151438
4-[2-(4-methylbenzoyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile
CID 46296986
3-(4-ethylphenyl)-N-[2-(piperidine-1-carbonyl)phenyl]propanamide
CID 41467944

Frequently Asked Questions

What is the IUPAC name of [4-(4-butylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-piperidin-1-ylmethanone?
The IUPAC name of [4-(4-butylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-piperidin-1-ylmethanone (CID 46390725) is [4-(4-butylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [4-(4-butylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [4-(4-butylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-piperidin-1-ylmethanone is CCCCc1ccc(N2C=C(C(=O)N3CCCCC3)S(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of [4-(4-butylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-piperidin-1-ylmethanone?
The InChIKey is NMDFEZIVFZJZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3S/c1-2-3-9-19-12-14-20(15-13-19)26-18-23(24(27)25-16-7-4-8-17-25)30(28,29)22-11-6-5-10-21(22)26/h5-6,10-15,18H,2-4,7-9,16-17H2,1H3.
What are the key properties of [4-(4-butylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-piperidin-1-ylmethanone?
[4-(4-butylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-piperidin-1-ylmethanone has a molecular weight of 424.57 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-butylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 46390725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).