tert-butyl 4-[(2Z)-2-hydroxyimino-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazine-1-carboxylate

C20H28N4O4S — CID 87601591

IUPACtert-butyl 4-[(2Z)-2-hydroxyimino-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazine-1-carboxylate
SMILESCc1nc2cc(OC/C(CN3CCN(C(=O)OC(C)(C)C)CC3)=N\O)ccc2s1
InChIInChI=1S/C20H28N4O4S/c1-14-21-17-11-16(5-6-18(17)29-14)27-13-15(22-26)12-23-7-9-24(10-8-23)19(25)28-20(2,3)4/h5-6,11,26H,7-10,12-13H2,1-4H3/b22-15-
InChIKeyAWTJLIRNFJVYBA-JCMHNJIXSA-N
MW420.54 g/mol
LogP3.37
Rot. Bonds5

About tert-butyl 4-[(2Z)-2-hydroxyimino-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazine-1-carboxylate

tert-butyl 4-[(2Z)-2-hydroxyimino-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazine-1-carboxylate (PubChem CID 87601591) has the molecular formula C20H28N4O4S and a molecular weight of 420.54 g/mol. Its IUPAC name is tert-butyl 4-[(2Z)-2-hydroxyimino-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2Z)-2-hydroxyimino-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazine-1-carboxylate
PubChem CID87601591
Molecular FormulaC20H28N4O4S
Molecular Weight420.54 g/mol
Exact Mass420.18
IUPAC Nametert-butyl 4-[(2Z)-2-hydroxyimino-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazine-1-carboxylate
SMILESCc1nc2cc(OC/C(CN3CCN(C(=O)OC(C)(C)C)CC3)=N\O)ccc2s1
InChIInChI=1S/C20H28N4O4S/c1-14-21-17-11-16(5-6-18(17)29-14)27-13-15(22-26)12-23-7-9-24(10-8-23)19(25)28-20(2,3)4/h5-6,11,26H,7-10,12-13H2,1-4H3/b22-15-
InChIKeyAWTJLIRNFJVYBA-JCMHNJIXSA-N
XLogP3.37
TPSA87.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 4-[(2Z)-2-hydroxyimino-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-2-[(2-methylpropan-2-yl)oxy]propyl] piperazine-1-carboxylate
CID 90763925
methyl 2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetate
CID 58648534
4-[[4-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxy]ethyl]phenyl]methyl]piperazine-1-carboxylic acid
CID 70944790
tert-butyl 4-[(2E)-2-hydroxyimino-2-(4-methylphenyl)ethyl]piperazine-1-carboxylate
CID 169084447
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzothiazole-5-carboxylic acid
CID 137346705
2-methyl-5-[(2-methylpropan-2-yl)oxy]-1,3-benzothiazole
CID 89461022
2-[4-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-N-(4-hydroxyphenyl)acetamide
CID 10276097
tert-butyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 110673124
4-[[2-[4-[(2S)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetyl]amino]benzamide
CID 10184540
2-[4-[4-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]butoxy]phenoxy]acetic acid
CID 11489435
tert-butyl 3-[(5-methyl-1,3-benzothiazol-2-yl)amino]azetidine-1-carboxylate
CID 123572955
tert-butyl 4-[4-[3-chloro-2-fluoro-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidine-1-carboxylate
CID 166544305

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2Z)-2-hydroxyimino-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2Z)-2-hydroxyimino-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazine-1-carboxylate (CID 87601591) is tert-butyl 4-[(2Z)-2-hydroxyimino-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2Z)-2-hydroxyimino-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2Z)-2-hydroxyimino-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazine-1-carboxylate is Cc1nc2cc(OC/C(CN3CCN(C(=O)OC(C)(C)C)CC3)=N\O)ccc2s1.
What is the InChIKey of tert-butyl 4-[(2Z)-2-hydroxyimino-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazine-1-carboxylate?
The InChIKey is AWTJLIRNFJVYBA-JCMHNJIXSA-N. The full InChI is InChI=1S/C20H28N4O4S/c1-14-21-17-11-16(5-6-18(17)29-14)27-13-15(22-26)12-23-7-9-24(10-8-23)19(25)28-20(2,3)4/h5-6,11,26H,7-10,12-13H2,1-4H3/b22-15-.
What are the key properties of tert-butyl 4-[(2Z)-2-hydroxyimino-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazine-1-carboxylate?
tert-butyl 4-[(2Z)-2-hydroxyimino-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazine-1-carboxylate has a molecular weight of 420.54 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2Z)-2-hydroxyimino-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 87601591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).