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

C22H23F4N5O4S — CID 176950731

IUPAC3-(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
SMILESCC(C(=O)Nc1nc2cc3c(cc2s1)OC(F)(F)O3)N1CCC(F)(F)CC1.NCc1ccc[nH]c1=O
InChIInChI=1S/C16H15F4N3O3S.C6H8N2O/c1-8(23-4-2-15(17,18)3-5-23)13(24)22-14-21-9-6-10-11(7-12(9)27-14)26-16(19,20)25-10;7-4-5-2-1-3-8-6(5)9/h6-8H,2-5H2,1H3,(H,21,22,24);1-3H,4,7H2,(H,8,9)
InChIKeyIMAFCIHRFWAUCH-UHFFFAOYSA-N
MW529.52 g/mol
LogP3.51
Rot. Bonds4

About 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

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 (PubChem CID 176950731) has the molecular formula C22H23F4N5O4S and a molecular weight of 529.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID176950731
Molecular FormulaC22H23F4N5O4S
Molecular Weight529.52 g/mol
Exact Mass529.14
IUPAC Name3-(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
SMILESCC(C(=O)Nc1nc2cc3c(cc2s1)OC(F)(F)O3)N1CCC(F)(F)CC1.NCc1ccc[nH]c1=O
InChIInChI=1S/C16H15F4N3O3S.C6H8N2O/c1-8(23-4-2-15(17,18)3-5-23)13(24)22-14-21-9-6-10-11(7-12(9)27-14)26-16(19,20)25-10;7-4-5-2-1-3-8-6(5)9/h6-8H,2-5H2,1H3,(H,21,22,24);1-3H,4,7H2,(H,8,9)
InChIKeyIMAFCIHRFWAUCH-UHFFFAOYSA-N
XLogP3.51
TPSA122.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.52
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 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
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
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
(2R)-2-(4-ethylpiperazin-1-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide
CID 95908915
N-(2,2-difluoro-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)pyrrolidine-3-carboxamide
CID 119774444
N-(1,3-benzothiazol-2-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
CID 50875700
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-methylbutanamide
CID 24626023
2-[(3S)-3-[5-(aminomethyl)-6-oxo-1H-pyridin-3-yl]-4,4-difluoropiperidin-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide
CID 174231184
(2R)-2-acetamido-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)propanamide
CID 92830094
2-(4-methylpiperazin-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide
CID 3229460
N-(1,3-benzothiazol-2-yl)-2-(2-methylmorpholin-4-yl)propanamide
CID 60507938

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C(=O)Nc1nc2cc3c(cc2s1)OC(F)(F)O3)N1CCC(F)(F)CC1.NCc1ccc[nH]c1=O.
What is the InChIKey of 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?
The InChIKey is IMAFCIHRFWAUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F4N3O3S.C6H8N2O/c1-8(23-4-2-15(17,18)3-5-23)13(24)22-14-21-9-6-10-11(7-12(9)27-14)26-16(19,20)25-10;7-4-5-2-1-3-8-6(5)9/h6-8H,2-5H2,1H3,(H,21,22,24);1-3H,4,7H2,(H,8,9).
What are the key properties of 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?
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 has a molecular weight of 529.52 g/mol, XLogP of 3.51, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176950731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).