tert-butyl 4-[5-[7-[1-(5-oxopyrrolidin-3-yl)ethoxy]-1,3-benzothiazol-5-yl]pyrazin-2-yl]piperazine-1-carboxylate

C26H32N6O4S — CID 123255611

IUPACtert-butyl 4-[5-[7-[1-(5-oxopyrrolidin-3-yl)ethoxy]-1,3-benzothiazol-5-yl]pyrazin-2-yl]piperazine-1-carboxylate
SMILESCC(Oc1cc(-c2cnc(N3CCN(C(=O)OC(C)(C)C)CC3)cn2)cc2ncsc12)C1CNC(=O)C1
InChIInChI=1S/C26H32N6O4S/c1-16(18-11-23(33)29-12-18)35-21-10-17(9-19-24(21)37-15-30-19)20-13-28-22(14-27-20)31-5-7-32(8-6-31)25(34)36-26(2,3)4/h9-10,13-16,18H,5-8,11-12H2,1-4H3,(H,29,33)
InChIKeyNONHIIPMEDTJPG-UHFFFAOYSA-N
MW524.65 g/mol
LogP3.71
Rot. Bonds5

About tert-butyl 4-[5-[7-[1-(5-oxopyrrolidin-3-yl)ethoxy]-1,3-benzothiazol-5-yl]pyrazin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[5-[7-[1-(5-oxopyrrolidin-3-yl)ethoxy]-1,3-benzothiazol-5-yl]pyrazin-2-yl]piperazine-1-carboxylate (PubChem CID 123255611) has the molecular formula C26H32N6O4S and a molecular weight of 524.65 g/mol. Its IUPAC name is tert-butyl 4-[5-[7-[1-(5-oxopyrrolidin-3-yl)ethoxy]-1,3-benzothiazol-5-yl]pyrazin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[7-[1-(5-oxopyrrolidin-3-yl)ethoxy]-1,3-benzothiazol-5-yl]pyrazin-2-yl]piperazine-1-carboxylate
PubChem CID123255611
Molecular FormulaC26H32N6O4S
Molecular Weight524.65 g/mol
Exact Mass524.22
IUPAC Nametert-butyl 4-[5-[7-[1-(5-oxopyrrolidin-3-yl)ethoxy]-1,3-benzothiazol-5-yl]pyrazin-2-yl]piperazine-1-carboxylate
SMILESCC(Oc1cc(-c2cnc(N3CCN(C(=O)OC(C)(C)C)CC3)cn2)cc2ncsc12)C1CNC(=O)C1
InChIInChI=1S/C26H32N6O4S/c1-16(18-11-23(33)29-12-18)35-21-10-17(9-19-24(21)37-15-30-19)20-13-28-22(14-27-20)31-5-7-32(8-6-31)25(34)36-26(2,3)4/h9-10,13-16,18H,5-8,11-12H2,1-4H3,(H,29,33)
InChIKeyNONHIIPMEDTJPG-UHFFFAOYSA-N
XLogP3.71
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.65
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl 4-[5-[7-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]-1,3-benzothiazol-5-yl]pyrazin-2-yl]piperazine-1-carboxylate;(4R)-4-[(1R)-1-[[5-[6-methoxy-5-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
CID 161386401
tert-butyl 4-[5-[7-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]-3H-benzimidazol-5-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 144786653
(4R)-4-[(1R)-1-[[5-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[[5-(5-piperazin-1-yl-2-pyridinyl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
CID 159681481
2-methyl-2-[4-[7-[1-(5-oxopyrrolidin-3-yl)ethoxy]-1,3-benzothiazol-5-yl]phenyl]propanenitrile
CID 123529252
(4R)-4-[(1R)-1-[[5-[5-(4-acetylpiperazin-1-yl)-6-methoxy-2-pyridinyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[[5-(6-methoxy-5-piperazin-1-yl-2-pyridinyl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
CID 159268798
4-[1-[[5-[3-methoxy-4-[4-[methyl(dimethylidene)-λ6-sulfanyl]piperazin-1-yl]phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
CID 123665594
(4R)-4-[(1R)-1-[[5-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[[5-(3-methoxy-4-piperazin-1-ylphenyl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
CID 158908071
1-[2-hydroxy-4-[7-[1-(5-oxopyrrolidin-3-yl)ethoxy]-1,3-benzothiazol-5-yl]phenyl]cyclopentane-1-carboxylic acid
CID 123373781
(4R)-4-[(1R)-1-[(6-chloro-[1,3]thiazolo[5,4-c]pyridin-4-yl)oxy]ethyl]pyrrolidin-2-one
CID 146656572
tert-butyl 4-[2-methoxy-4-[3-methyl-4-[1-(5-oxopyrrolidin-3-yl)ethoxy]pyrazolo[1,5-a]pyrazin-6-yl]phenyl]piperazine-1-carboxylate
CID 123649724
tert-butyl 4-[6-[5-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;4-piperazin-1-yl-6-[5-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]pyrrolo[1,2-b]pyridazine;hydrochloride
CID 157282334
tert-butyl 4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 118386398

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[7-[1-(5-oxopyrrolidin-3-yl)ethoxy]-1,3-benzothiazol-5-yl]pyrazin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[7-[1-(5-oxopyrrolidin-3-yl)ethoxy]-1,3-benzothiazol-5-yl]pyrazin-2-yl]piperazine-1-carboxylate (CID 123255611) is tert-butyl 4-[5-[7-[1-(5-oxopyrrolidin-3-yl)ethoxy]-1,3-benzothiazol-5-yl]pyrazin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[7-[1-(5-oxopyrrolidin-3-yl)ethoxy]-1,3-benzothiazol-5-yl]pyrazin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[7-[1-(5-oxopyrrolidin-3-yl)ethoxy]-1,3-benzothiazol-5-yl]pyrazin-2-yl]piperazine-1-carboxylate is CC(Oc1cc(-c2cnc(N3CCN(C(=O)OC(C)(C)C)CC3)cn2)cc2ncsc12)C1CNC(=O)C1.
What is the InChIKey of tert-butyl 4-[5-[7-[1-(5-oxopyrrolidin-3-yl)ethoxy]-1,3-benzothiazol-5-yl]pyrazin-2-yl]piperazine-1-carboxylate?
The InChIKey is NONHIIPMEDTJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O4S/c1-16(18-11-23(33)29-12-18)35-21-10-17(9-19-24(21)37-15-30-19)20-13-28-22(14-27-20)31-5-7-32(8-6-31)25(34)36-26(2,3)4/h9-10,13-16,18H,5-8,11-12H2,1-4H3,(H,29,33).
What are the key properties of tert-butyl 4-[5-[7-[1-(5-oxopyrrolidin-3-yl)ethoxy]-1,3-benzothiazol-5-yl]pyrazin-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[5-[7-[1-(5-oxopyrrolidin-3-yl)ethoxy]-1,3-benzothiazol-5-yl]pyrazin-2-yl]piperazine-1-carboxylate has a molecular weight of 524.65 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[7-[1-(5-oxopyrrolidin-3-yl)ethoxy]-1,3-benzothiazol-5-yl]pyrazin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 123255611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).