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

C22H27F4N5O4S — CID 176950800

IUPACN-(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
SMILESCC.CC(C(=O)Nc1nc2cc3c(cc2s1)OC(F)(F)O3)N1CCC(F)(F)C(C2CNC(=O)NC2)C1
InChIInChI=1S/C20H21F4N5O4S.C2H6/c1-9(29-3-2-19(21,22)11(8-29)10-6-25-17(31)26-7-10)16(30)28-18-27-12-4-13-14(5-15(12)34-18)33-20(23,24)32-13;1-2/h4-5,9-11H,2-3,6-8H2,1H3,(H2,25,26,31)(H,27,28,30);1-2H3
InChIKeySUYKDANCJVLQDL-UHFFFAOYSA-N
MW533.55 g/mol
LogP3.86
Rot. Bonds4

About 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

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 (PubChem CID 176950800) has the molecular formula C22H27F4N5O4S and a molecular weight of 533.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID176950800
Molecular FormulaC22H27F4N5O4S
Molecular Weight533.55 g/mol
Exact Mass533.17
IUPAC NameN-(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
SMILESCC.CC(C(=O)Nc1nc2cc3c(cc2s1)OC(F)(F)O3)N1CCC(F)(F)C(C2CNC(=O)NC2)C1
InChIInChI=1S/C20H21F4N5O4S.C2H6/c1-9(29-3-2-19(21,22)11(8-29)10-6-25-17(31)26-7-10)16(30)28-18-27-12-4-13-14(5-15(12)34-18)33-20(23,24)32-13;1-2/h4-5,9-11H,2-3,6-8H2,1H3,(H2,25,26,31)(H,27,28,30);1-2H3
InChIKeySUYKDANCJVLQDL-UHFFFAOYSA-N
XLogP3.86
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.55
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

N-(2,2-difluoro-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2-[3-[5-(1,2-dihydroxyethyl)-6-oxo-1H-pyridin-3-yl]-4,4-difluoropiperidin-1-yl]propanamide;ethane
CID 176950675
3-(aminomethyl)-1H-pyridin-2-one;N-(2,2-difluoro-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2-(4,4-difluoropiperidin-1-yl)propanamide
CID 176950731
N-(2,2-difluoro-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-(dimethylamino)piperidine-1-carboxamide
CID 167855696
N-(2,2-difluoro-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide
CID 127333421
N-(2,2-difluoro-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)pyrrolidine-3-carboxamide
CID 119774444
[(2E)-3-[(3S)-1-[(2R)-1-(6,7-dihydro-5H-cyclopenta[f][1,3]benzothiazol-2-ylamino)-1-oxopropan-2-yl]-4,4-difluoropiperidin-3-yl]penta-2,4-dienylidene]nickel hydroxide
CID 176950682
(2R)-2-acetamido-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)propanamide
CID 92830094
2-cyano-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)propanamide
CID 154837909
N-(1,3-benzothiazol-2-yl)-2-(2-methylmorpholin-4-yl)propanamide
CID 60507938
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-methylbutanamide
CID 24626023
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-methoxy-3-methylbutanamide
CID 154839464
(2R)-2-(4-ethylpiperazin-1-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide
CID 95908915

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CC(C(=O)Nc1nc2cc3c(cc2s1)OC(F)(F)O3)N1CCC(F)(F)C(C2CNC(=O)NC2)C1.
What is the InChIKey of 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?
The InChIKey is SUYKDANCJVLQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F4N5O4S.C2H6/c1-9(29-3-2-19(21,22)11(8-29)10-6-25-17(31)26-7-10)16(30)28-18-27-12-4-13-14(5-15(12)34-18)33-20(23,24)32-13;1-2/h4-5,9-11H,2-3,6-8H2,1H3,(H2,25,26,31)(H,27,28,30);1-2H3.
What are the key properties of 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?
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 has a molecular weight of 533.55 g/mol, XLogP of 3.86, 4 rotatable bonds, 3 hydrogen bond donors, and 7 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)-2-[4,4-difluoro-3-(2-oxo-1,3-diazinan-5-yl)piperidin-1-yl]propanamide;ethane is sourced from PubChem (CID 176950800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).