N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-3-nitro-4-piperidin-1-ylbenzamide

C22H22N4O5S — CID 43978974

IUPACN-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-3-nitro-4-piperidin-1-ylbenzamide
SMILESCn1/c(=N/C(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)sc2cc3c(cc21)OCCO3
InChIInChI=1S/C22H22N4O5S/c1-24-17-12-18-19(31-10-9-30-18)13-20(17)32-22(24)23-21(27)14-5-6-15(16(11-14)26(28)29)25-7-3-2-4-8-25/h5-6,11-13H,2-4,7-10H2,1H3/b23-22-
InChIKeyGXDDYDFRELBLFT-FCQUAONHSA-N
MW454.51 g/mol
LogP3.65
Rot. Bonds3

About N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-3-nitro-4-piperidin-1-ylbenzamide

N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-3-nitro-4-piperidin-1-ylbenzamide (PubChem CID 43978974) has the molecular formula C22H22N4O5S and a molecular weight of 454.51 g/mol. Its IUPAC name is N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-3-nitro-4-piperidin-1-ylbenzamide.

Molecular Properties

Compound NameN-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-3-nitro-4-piperidin-1-ylbenzamide
PubChem CID43978974
Molecular FormulaC22H22N4O5S
Molecular Weight454.51 g/mol
Exact Mass454.13
IUPAC NameN-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-3-nitro-4-piperidin-1-ylbenzamide
SMILESCn1/c(=N/C(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)sc2cc3c(cc21)OCCO3
InChIInChI=1S/C22H22N4O5S/c1-24-17-12-18-19(31-10-9-30-18)13-20(17)32-22(24)23-21(27)14-5-6-15(16(11-14)26(28)29)25-7-3-2-4-8-25/h5-6,11-13H,2-4,7-10H2,1H3/b23-22-
InChIKeyGXDDYDFRELBLFT-FCQUAONHSA-N
XLogP3.65
TPSA99.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-nitro-4-piperidin-1-yl-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
CID 43943575
methyl 3-(2-methoxyethyl)-2-(3-nitro-4-piperidin-1-ylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 43938427
N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-4-methyl-3-nitrobenzamide
CID 43978932
methyl 3-(2-methoxy-2-oxoethyl)-2-(3-nitro-4-piperidin-1-ylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 43940929
N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 121044208
methyl 2-[6-butyl-2-(3-nitro-4-piperidin-1-ylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43941390
N-(3-methyl-1,3-thiazol-2-ylidene)-4-morpholin-4-yl-3-nitrobenzamide
CID 31288535
3-[(4-chlorophenyl)sulfonylamino]-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
CID 121043043
N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-morpholin-4-yl-3-nitrobenzamide
CID 43938185
N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-yl-3-nitrobenzamide
CID 43945835
N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-3,5-dinitrobenzamide
CID 42388269
4-piperidin-1-ylsulfonyl-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
CID 41136065

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-3-nitro-4-piperidin-1-ylbenzamide?
The IUPAC name of N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-3-nitro-4-piperidin-1-ylbenzamide (CID 43978974) is N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-3-nitro-4-piperidin-1-ylbenzamide.
What is the SMILES notation for N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-3-nitro-4-piperidin-1-ylbenzamide?
The canonical SMILES for N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-3-nitro-4-piperidin-1-ylbenzamide is Cn1/c(=N/C(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)sc2cc3c(cc21)OCCO3.
What is the InChIKey of N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-3-nitro-4-piperidin-1-ylbenzamide?
The InChIKey is GXDDYDFRELBLFT-FCQUAONHSA-N. The full InChI is InChI=1S/C22H22N4O5S/c1-24-17-12-18-19(31-10-9-30-18)13-20(17)32-22(24)23-21(27)14-5-6-15(16(11-14)26(28)29)25-7-3-2-4-8-25/h5-6,11-13H,2-4,7-10H2,1H3/b23-22-.
What are the key properties of N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-3-nitro-4-piperidin-1-ylbenzamide?
N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-3-nitro-4-piperidin-1-ylbenzamide has a molecular weight of 454.51 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-3-nitro-4-piperidin-1-ylbenzamide is sourced from PubChem (CID 43978974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).