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

C25H28F4N4O6S — CID 176950675

IUPACN-(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
SMILESCC.CC(C(=O)Nc1nc2cc3c(cc2s1)OC(F)(F)O3)N1CCC(F)(F)C(c2c[nH]c(=O)c(C(O)CO)c2)C1
InChIInChI=1S/C23H22F4N4O6S.C2H6/c1-10(19(34)30-21-29-14-5-16-17(6-18(14)38-21)37-23(26,27)36-16)31-3-2-22(24,25)13(8-31)11-4-12(15(33)9-32)20(35)28-7-11;1-2/h4-7,10,13,15,32-33H,2-3,8-9H2,1H3,(H,28,35)(H,29,30,34);1-2H3
InChIKeyACVWDHLXATTXJW-UHFFFAOYSA-N
MW588.58 g/mol
LogP3.81
Rot. Bonds6

About 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

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 (PubChem CID 176950675) has the molecular formula C25H28F4N4O6S and a molecular weight of 588.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID176950675
Molecular FormulaC25H28F4N4O6S
Molecular Weight588.58 g/mol
Exact Mass588.17
IUPAC NameN-(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
SMILESCC.CC(C(=O)Nc1nc2cc3c(cc2s1)OC(F)(F)O3)N1CCC(F)(F)C(c2c[nH]c(=O)c(C(O)CO)c2)C1
InChIInChI=1S/C23H22F4N4O6S.C2H6/c1-10(19(34)30-21-29-14-5-16-17(6-18(14)38-21)37-23(26,27)36-16)31-3-2-22(24,25)13(8-31)11-4-12(15(33)9-32)20(35)28-7-11;1-2/h4-7,10,13,15,32-33H,2-3,8-9H2,1H3,(H,28,35)(H,29,30,34);1-2H3
InChIKeyACVWDHLXATTXJW-UHFFFAOYSA-N
XLogP3.81
TPSA137.01 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.58
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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-[6-(cyclopropylmethoxy)pyridazin-3-yl]-2-[(3S)-4,4-difluoro-3-[6-oxo-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-1H-pyridin-3-yl]piperidin-1-yl]propanamide
CID 164734865
2-[(3S)-3-[5-(aminomethyl)-6-oxo-1H-pyridin-3-yl]-4,4-difluoropiperidin-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide
CID 174231184
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)-4-(dimethylamino)piperidine-1-carboxamide
CID 167855696
(2S)-2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]-N-quinolin-2-ylpropanamide
CID 163237824
(2S)-N-[5-(cyclopropylmethoxy)-2-pyridinyl]-2-[(3S)-4,4-difluoro-3-[5-(2-hydroxypropan-2-yl)-6-oxo-1H-pyridin-3-yl]piperidin-1-yl]propanamide
CID 164734814
2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]-N-[6-(2,2-dimethylpropoxy)pyridazin-3-yl]propanamide
CID 174231018
2-[4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]-N-[5-(1,3-thiazol-2-ylmethyl)-2-pyridinyl]propanamide
CID 174230845
N-(2,2-difluoro-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)pyrrolidine-3-carboxamide
CID 119774444
2-[4,4-difluoro-3-[5-(4-methoxybutyl)-6-oxo-1H-pyridin-3-yl]piperidin-1-yl]-N-[5-(4-fluorophenoxy)-2-pyridinyl]propanamide
CID 164958147

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-[3-[5-(1,2-dihydroxyethyl)-6-oxo-1H-pyridin-3-yl]-4,4-difluoropiperidin-1-yl]propanamide;ethane?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CC(C(=O)Nc1nc2cc3c(cc2s1)OC(F)(F)O3)N1CCC(F)(F)C(c2c[nH]c(=O)c(C(O)CO)c2)C1.
What is the InChIKey of 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?
The InChIKey is ACVWDHLXATTXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N4O6S.C2H6/c1-10(19(34)30-21-29-14-5-16-17(6-18(14)38-21)37-23(26,27)36-16)31-3-2-22(24,25)13(8-31)11-4-12(15(33)9-32)20(35)28-7-11;1-2/h4-7,10,13,15,32-33H,2-3,8-9H2,1H3,(H,28,35)(H,29,30,34);1-2H3.
What are the key properties of 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?
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 has a molecular weight of 588.58 g/mol, XLogP of 3.81, 6 rotatable bonds, 4 hydrogen bond donors, and 9 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-[3-[5-(1,2-dihydroxyethyl)-6-oxo-1H-pyridin-3-yl]-4,4-difluoropiperidin-1-yl]propanamide;ethane is sourced from PubChem (CID 176950675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).