(4R)-4-[(1R)-1-[[5-[6-(4-methylsulfonylpiperazin-1-yl)-1,2-dihydropyridazin-3-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one

C22H28N6O4S2 — CID 163748458

IUPAC(4R)-4-[(1R)-1-[[5-[6-(4-methylsulfonylpiperazin-1-yl)-1,2-dihydropyridazin-3-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
SMILESC[C@@H](Oc1cc(C2=CC=C(N3CCN(S(C)(=O)=O)CC3)NN2)cc2ncsc12)[C@H]1CNC(=O)C1
InChIInChI=1S/C22H28N6O4S2/c1-14(16-11-21(29)23-12-16)32-19-10-15(9-18-22(19)33-13-24-18)17-3-4-20(26-25-17)27-5-7-28(8-6-27)34(2,30)31/h3-4,9-10,13-14,16,25-26H,5-8,11-12H2,1-2H3,(H,23,29)/t14-,16-/m1/s1
InChIKeyWMSOOJZYCCUMRB-GDBMZVCRSA-N
MW504.64 g/mol
LogP1.07
Rot. Bonds6

About (4R)-4-[(1R)-1-[[5-[6-(4-methylsulfonylpiperazin-1-yl)-1,2-dihydropyridazin-3-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one

(4R)-4-[(1R)-1-[[5-[6-(4-methylsulfonylpiperazin-1-yl)-1,2-dihydropyridazin-3-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one (PubChem CID 163748458) has the molecular formula C22H28N6O4S2 and a molecular weight of 504.64 g/mol. Its IUPAC name is (4R)-4-[(1R)-1-[[5-[6-(4-methylsulfonylpiperazin-1-yl)-1,2-dihydropyridazin-3-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[(1R)-1-[[5-[6-(4-methylsulfonylpiperazin-1-yl)-1,2-dihydropyridazin-3-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
PubChem CID163748458
Molecular FormulaC22H28N6O4S2
Molecular Weight504.64 g/mol
Exact Mass504.16
IUPAC Name(4R)-4-[(1R)-1-[[5-[6-(4-methylsulfonylpiperazin-1-yl)-1,2-dihydropyridazin-3-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
SMILESC[C@@H](Oc1cc(C2=CC=C(N3CCN(S(C)(=O)=O)CC3)NN2)cc2ncsc12)[C@H]1CNC(=O)C1
InChIInChI=1S/C22H28N6O4S2/c1-14(16-11-21(29)23-12-16)32-19-10-15(9-18-22(19)33-13-24-18)17-3-4-20(26-25-17)27-5-7-28(8-6-27)34(2,30)31/h3-4,9-10,13-14,16,25-26H,5-8,11-12H2,1-2H3,(H,23,29)/t14-,16-/m1/s1
InChIKeyWMSOOJZYCCUMRB-GDBMZVCRSA-N
XLogP1.07
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.64
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (4R)-4-[(1R)-1-[[5-[6-(4-methylsulfonylpiperazin-1-yl)-1,2-dihydropyridazin-3-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one with MolForge

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Related Compounds

4-[1-[[5-[1-(Difluoromethylimino)-3-iminopropan-2-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
CID 123172568
(4R)-4-[(1R)-1-[[5-[1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
CID 148033593
(4R)-4-[(1R)-1-[[5-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
CID 117842688
4-[(1R)-1-[[5-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
CID 117842689
(4R)-4-[(1R)-1-[[5-(4-morpholin-4-ylphenyl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
CID 117842810
4-[(1R)-1-[[5-(4-morpholin-4-ylphenyl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
CID 117842811
(R)-4-((R)-1-((5-(4-(4-(methylsulfonyl)piperazin-1-yl)phenyl)benzo[d]thiazol-7-yl)oxy)ethyl)pyrrolidin-2-one
CID 117842832
4-[(1R)-1-[[5-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
CID 117842833
(4R)-4-[(1R)-1-[[5-[6-methoxy-5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
CID 117842872
4-[(1R)-1-[[5-[6-methoxy-5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
CID 117842873
tert-butyl 4-[6-[7-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]-1,3-benzothiazol-5-yl]-3-pyridinyl]piperazine-1-carboxylate
CID 117842913
tert-butyl 4-[6-[7-[(1R)-1-(5-oxopyrrolidin-3-yl)ethoxy]-1,3-benzothiazol-5-yl]-3-pyridinyl]piperazine-1-carboxylate
CID 117842914

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1R)-1-[[5-[6-(4-methylsulfonylpiperazin-1-yl)-1,2-dihydropyridazin-3-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one?
The IUPAC name of (4R)-4-[(1R)-1-[[5-[6-(4-methylsulfonylpiperazin-1-yl)-1,2-dihydropyridazin-3-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one (CID 163748458) is (4R)-4-[(1R)-1-[[5-[6-(4-methylsulfonylpiperazin-1-yl)-1,2-dihydropyridazin-3-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one.
What is the SMILES notation for (4R)-4-[(1R)-1-[[5-[6-(4-methylsulfonylpiperazin-1-yl)-1,2-dihydropyridazin-3-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one?
The canonical SMILES for (4R)-4-[(1R)-1-[[5-[6-(4-methylsulfonylpiperazin-1-yl)-1,2-dihydropyridazin-3-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one is C[C@@H](Oc1cc(C2=CC=C(N3CCN(S(C)(=O)=O)CC3)NN2)cc2ncsc12)[C@H]1CNC(=O)C1.
What is the InChIKey of (4R)-4-[(1R)-1-[[5-[6-(4-methylsulfonylpiperazin-1-yl)-1,2-dihydropyridazin-3-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one?
The InChIKey is WMSOOJZYCCUMRB-GDBMZVCRSA-N. The full InChI is InChI=1S/C22H28N6O4S2/c1-14(16-11-21(29)23-12-16)32-19-10-15(9-18-22(19)33-13-24-18)17-3-4-20(26-25-17)27-5-7-28(8-6-27)34(2,30)31/h3-4,9-10,13-14,16,25-26H,5-8,11-12H2,1-2H3,(H,23,29)/t14-,16-/m1/s1.
What are the key properties of (4R)-4-[(1R)-1-[[5-[6-(4-methylsulfonylpiperazin-1-yl)-1,2-dihydropyridazin-3-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one?
(4R)-4-[(1R)-1-[[5-[6-(4-methylsulfonylpiperazin-1-yl)-1,2-dihydropyridazin-3-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one has a molecular weight of 504.64 g/mol, XLogP of 1.07, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1R)-1-[[5-[6-(4-methylsulfonylpiperazin-1-yl)-1,2-dihydropyridazin-3-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 163748458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).