N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-1-(oxan-4-yl)pyrrolidine-2-carboxamide

C18H21N3O4S — CID 155957578

IUPACN-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-1-(oxan-4-yl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1nc2cc3c(cc2s1)OCO3)C1CCCN1C1CCOCC1
InChIInChI=1S/C18H21N3O4S/c22-17(13-2-1-5-21(13)11-3-6-23-7-4-11)20-18-19-12-8-14-15(25-10-24-14)9-16(12)26-18/h8-9,11,13H,1-7,10H2,(H,19,20,22)
InChIKeyFSOOZISOZTVSKF-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.61
Rot. Bonds3

About N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-1-(oxan-4-yl)pyrrolidine-2-carboxamide

N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-1-(oxan-4-yl)pyrrolidine-2-carboxamide (PubChem CID 155957578) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-1-(oxan-4-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-1-(oxan-4-yl)pyrrolidine-2-carboxamide
PubChem CID155957578
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC NameN-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-1-(oxan-4-yl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1nc2cc3c(cc2s1)OCO3)C1CCCN1C1CCOCC1
InChIInChI=1S/C18H21N3O4S/c22-17(13-2-1-5-21(13)11-3-6-23-7-4-11)20-18-19-12-8-14-15(25-10-24-14)9-16(12)26-18/h8-9,11,13H,1-7,10H2,(H,19,20,22)
InChIKeyFSOOZISOZTVSKF-UHFFFAOYSA-N
XLogP2.61
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)acetamide
CID 5310257
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)thietane-3-carboxamide
CID 167949704
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1-(furan-2-carbonyl)piperidine-2-carboxamide
CID 55965888
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 16826480
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-N'-propan-2-yloxamide
CID 154847688
N,N'-bis([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)nonanediamide
CID 43989385
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1-(1-methyl-2-oxopyridine-4-carbonyl)piperidine-2-carboxamide
CID 155944656
(3S)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1,1-dioxothiolane-3-carboxamide
CID 39996393
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 40959861
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 55790008
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 42146599
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 43937170

Frequently Asked Questions

What is the IUPAC name of N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-1-(oxan-4-yl)pyrrolidine-2-carboxamide?
The IUPAC name of N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-1-(oxan-4-yl)pyrrolidine-2-carboxamide (CID 155957578) is N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-1-(oxan-4-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-1-(oxan-4-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-1-(oxan-4-yl)pyrrolidine-2-carboxamide is O=C(Nc1nc2cc3c(cc2s1)OCO3)C1CCCN1C1CCOCC1.
What is the InChIKey of N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-1-(oxan-4-yl)pyrrolidine-2-carboxamide?
The InChIKey is FSOOZISOZTVSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c22-17(13-2-1-5-21(13)11-3-6-23-7-4-11)20-18-19-12-8-14-15(25-10-24-14)9-16(12)26-18/h8-9,11,13H,1-7,10H2,(H,19,20,22).
What are the key properties of N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-1-(oxan-4-yl)pyrrolidine-2-carboxamide?
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-1-(oxan-4-yl)pyrrolidine-2-carboxamide has a molecular weight of 375.45 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-1-(oxan-4-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 155957578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).