[(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

C23H25F2N3NiO2S-2 — CID 176950682

IUPAC[(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
SMILES[H]/[C-]=C/C(=C\C=[Ni])[C@H]1CN([C@H](C)C(=O)Nc2nc3cc4c(cc3s2)CCC4)CCC1(F)F.[OH-]
InChIInChI=1S/C23H24F2N3OS.Ni.H2O/c1-4-15(5-2)18-13-28(10-9-23(18,24)25)14(3)21(29)27-22-26-19-11-16-7-6-8-17(16)12-20(19)30-22;;/h1-2,4-5,11-12,14,18H,6-10,13H2,3H3,(H,26,27,29);;1H2/q-1;;/p-1/b15-4+;;/t14-,18-;;/m1../s1
InChIKeyQJZXKKASYSHXBH-DOXPIQIYSA-M
MW504.23 g/mol
LogP4.16
Rot. Bonds6

About [(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

[(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 (PubChem CID 176950682) has the molecular formula C23H25F2N3NiO2S-2 and a molecular weight of 504.23 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID176950682
Molecular FormulaC23H25F2N3NiO2S-2
Molecular Weight504.23 g/mol
Exact Mass503.10
IUPAC Name[(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
SMILES[H]/[C-]=C/C(=C\C=[Ni])[C@H]1CN([C@H](C)C(=O)Nc2nc3cc4c(cc3s2)CCC4)CCC1(F)F.[OH-]
InChIInChI=1S/C23H24F2N3OS.Ni.H2O/c1-4-15(5-2)18-13-28(10-9-23(18,24)25)14(3)21(29)27-22-26-19-11-16-7-6-8-17(16)12-20(19)30-22;;/h1-2,4-5,11-12,14,18H,6-10,13H2,3H3,(H,26,27,29);;1H2/q-1;;/p-1/b15-4+;;/t14-,18-;;/m1../s1
InChIKeyQJZXKKASYSHXBH-DOXPIQIYSA-M
XLogP4.16
TPSA75.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.23
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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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
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
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
(2R)-2-(4-ethylpiperazin-1-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide
CID 95908915
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-chloro-1,3-benzothiazol-2-yl)-2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)propanamide
CID 122280060
N-(2,2-difluoro-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide
CID 127333421
N-(1,3-benzothiazol-2-yl)-2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)propanamide
CID 122279942
N-(1,3-benzothiazol-2-yl)-2-[3-(triazol-1-yl)pyrrolidin-1-yl]propanamide
CID 126824242
(E)-[(2E)-3-[1-[1-[[5-(2,4-difluorophenoxy)pyrazin-2-yl]amino]-1-oxopropan-2-yl]-4,4-difluoropiperidin-3-yl]penta-2,4-dienylidene]-methoxyazanium
CID 163237748
(2S)-2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]-N-quinolin-2-ylpropanamide
CID 163237824

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is [H]/[C-]=C/C(=C\C=[Ni])[C@H]1CN([C@H](C)C(=O)Nc2nc3cc4c(cc3s2)CCC4)CCC1(F)F.[OH-].
What is the InChIKey of [(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?
The InChIKey is QJZXKKASYSHXBH-DOXPIQIYSA-M. The full InChI is InChI=1S/C23H24F2N3OS.Ni.H2O/c1-4-15(5-2)18-13-28(10-9-23(18,24)25)14(3)21(29)27-22-26-19-11-16-7-6-8-17(16)12-20(19)30-22;;/h1-2,4-5,11-12,14,18H,6-10,13H2,3H3,(H,26,27,29);;1H2/q-1;;/p-1/b15-4+;;/t14-,18-;;/m1../s1.
What are the key properties of [(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?
[(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 has a molecular weight of 504.23 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 176950682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).