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

C13H11F2N3O3S — CID 119774444

IUPACN-(2,2-difluoro-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1nc2cc3c(cc2s1)OC(F)(F)O3)C1CCNC1
InChIInChI=1S/C13H11F2N3O3S/c14-13(15)20-8-3-7-10(4-9(8)21-13)22-12(17-7)18-11(19)6-1-2-16-5-6/h3-4,6,16H,1-2,5H2,(H,17,18,19)
InChIKeyUGUQUUCDXILWRF-UHFFFAOYSA-N
MW327.31 g/mol
LogP2.17
Rot. Bonds2

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

N-(2,2-difluoro-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)pyrrolidine-3-carboxamide (PubChem CID 119774444) has the molecular formula C13H11F2N3O3S and a molecular weight of 327.31 g/mol. Its IUPAC name is N-(2,2-difluoro-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluoro-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)pyrrolidine-3-carboxamide
PubChem CID119774444
Molecular FormulaC13H11F2N3O3S
Molecular Weight327.31 g/mol
Exact Mass327.05
IUPAC NameN-(2,2-difluoro-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1nc2cc3c(cc2s1)OC(F)(F)O3)C1CCNC1
InChIInChI=1S/C13H11F2N3O3S/c14-13(15)20-8-3-7-10(4-9(8)21-13)22-12(17-7)18-11(19)6-1-2-16-5-6/h3-4,6,16H,1-2,5H2,(H,17,18,19)
InChIKeyUGUQUUCDXILWRF-UHFFFAOYSA-N
XLogP2.17
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,2-difluoro-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-(dimethylamino)piperidine-1-carboxamide
CID 167855696
N-(1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 24705272
N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 18072655
N-(2,2-difluoro-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide
CID 127333421
N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide;hydrochloride
CID 119263430
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)thietane-3-carboxamide
CID 167949704
(3R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
CID 94916867
N-(6-fluoro-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 4228851
N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)cyclohexanecarboxamide
CID 72720604
(3S)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1,1-dioxothiolane-3-carboxamide
CID 39996393
(3R)-N-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)pyrrolidine-3-carboxamide
CID 167673076
N-(2,2-difluoro-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2-[4,4-difluoro-3-(2-oxo-1,3-diazinan-5-yl)piperidin-1-yl]propanamide;ethane
CID 176950800

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)pyrrolidine-3-carboxamide?
The IUPAC name of N-(2,2-difluoro-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)pyrrolidine-3-carboxamide (CID 119774444) is N-(2,2-difluoro-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-(2,2-difluoro-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-(2,2-difluoro-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)pyrrolidine-3-carboxamide is O=C(Nc1nc2cc3c(cc2s1)OC(F)(F)O3)C1CCNC1.
What is the InChIKey of N-(2,2-difluoro-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)pyrrolidine-3-carboxamide?
The InChIKey is UGUQUUCDXILWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N3O3S/c14-13(15)20-8-3-7-10(4-9(8)21-13)22-12(17-7)18-11(19)6-1-2-16-5-6/h3-4,6,16H,1-2,5H2,(H,17,18,19).
What are the key properties of N-(2,2-difluoro-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)pyrrolidine-3-carboxamide?
N-(2,2-difluoro-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)pyrrolidine-3-carboxamide has a molecular weight of 327.31 g/mol, XLogP of 2.17, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 119774444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).