N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-nitro-4-piperidin-1-ylbenzamide

C20H18N4O5S — CID 43989625

IUPACN-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-nitro-4-piperidin-1-ylbenzamide
SMILESO=C(Nc1nc2cc3c(cc2s1)OCO3)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H18N4O5S/c25-19(22-20-21-13-9-16-17(29-11-28-16)10-18(13)30-20)12-4-5-14(15(8-12)24(26)27)23-6-2-1-3-7-23/h4-5,8-10H,1-3,6-7,11H2,(H,21,22,25)
InChIKeySXIXHPIYWQVRAX-UHFFFAOYSA-N
MW426.45 g/mol
LogP4.18
Rot. Bonds4

About N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-nitro-4-piperidin-1-ylbenzamide

N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-nitro-4-piperidin-1-ylbenzamide (PubChem CID 43989625) has the molecular formula C20H18N4O5S and a molecular weight of 426.45 g/mol. Its IUPAC name is N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-nitro-4-piperidin-1-ylbenzamide.

Molecular Properties

Compound NameN-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-nitro-4-piperidin-1-ylbenzamide
PubChem CID43989625
Molecular FormulaC20H18N4O5S
Molecular Weight426.45 g/mol
Exact Mass426.10
IUPAC NameN-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-nitro-4-piperidin-1-ylbenzamide
SMILESO=C(Nc1nc2cc3c(cc2s1)OCO3)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H18N4O5S/c25-19(22-20-21-13-9-16-17(29-11-28-16)10-18(13)30-20)12-4-5-14(15(8-12)24(26)27)23-6-2-1-3-7-23/h4-5,8-10H,1-3,6-7,11H2,(H,21,22,25)
InChIKeySXIXHPIYWQVRAX-UHFFFAOYSA-N
XLogP4.18
TPSA106.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 54.18
H-Bond Donors ≤ 51
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

N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide
CID 43988747
4-(azepan-1-yl)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-nitrobenzamide
CID 26723056
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 41235325
3-nitro-4-piperidin-1-yl-N-(1,3-thiazol-2-yl)benzamide
CID 4572034
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 40959861
3-nitro-4-piperidin-1-yl-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzamide
CID 3388977
N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-nitro-4-piperidin-1-ylbenzamide
CID 7689779
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide
CID 7551438
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide
CID 16572014
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 43937170
N-(4-acetyl-1,3-thiazol-2-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 55435383
4-(4-acetylpiperazin-1-yl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide
CID 46665576

Frequently Asked Questions

What is the IUPAC name of N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-nitro-4-piperidin-1-ylbenzamide?
The IUPAC name of N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-nitro-4-piperidin-1-ylbenzamide (CID 43989625) is N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-nitro-4-piperidin-1-ylbenzamide.
What is the SMILES notation for N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-nitro-4-piperidin-1-ylbenzamide?
The canonical SMILES for N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-nitro-4-piperidin-1-ylbenzamide is O=C(Nc1nc2cc3c(cc2s1)OCO3)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-nitro-4-piperidin-1-ylbenzamide?
The InChIKey is SXIXHPIYWQVRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O5S/c25-19(22-20-21-13-9-16-17(29-11-28-16)10-18(13)30-20)12-4-5-14(15(8-12)24(26)27)23-6-2-1-3-7-23/h4-5,8-10H,1-3,6-7,11H2,(H,21,22,25).
What are the key properties of N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-nitro-4-piperidin-1-ylbenzamide?
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-nitro-4-piperidin-1-ylbenzamide has a molecular weight of 426.45 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-nitro-4-piperidin-1-ylbenzamide is sourced from PubChem (CID 43989625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).