methyl 1-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]piperidine-4-carboxylate

C17H20N2O3S2 — CID 7633658

IUPACmethyl 1-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CSC2=Nc3ccccc3CS2)CC1
InChIInChI=1S/C17H20N2O3S2/c1-22-16(21)12-6-8-19(9-7-12)15(20)11-24-17-18-14-5-3-2-4-13(14)10-23-17/h2-5,12H,6-11H2,1H3
InChIKeyPDGARVWUFULTRU-UHFFFAOYSA-N
MW364.49 g/mol
LogP3.07
Rot. Bonds3

About methyl 1-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]piperidine-4-carboxylate

methyl 1-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]piperidine-4-carboxylate (PubChem CID 7633658) has the molecular formula C17H20N2O3S2 and a molecular weight of 364.49 g/mol. Its IUPAC name is methyl 1-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]piperidine-4-carboxylate
PubChem CID7633658
Molecular FormulaC17H20N2O3S2
Molecular Weight364.49 g/mol
Exact Mass364.09
IUPAC Namemethyl 1-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CSC2=Nc3ccccc3CS2)CC1
InChIInChI=1S/C17H20N2O3S2/c1-22-16(21)12-6-8-19(9-7-12)15(20)11-24-17-18-14-5-3-2-4-13(14)10-23-17/h2-5,12H,6-11H2,1H3
InChIKeyPDGARVWUFULTRU-UHFFFAOYSA-N
XLogP3.07
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(4-methylcyclohexyl)acetamide
CID 8004950
methyl 1-(3-phenylsulfanylpropanoyl)piperidine-4-carboxylate
CID 19061809
methyl 1-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate
CID 4858694
methyl 1-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate
CID 9364448
methyl 1-[2-(4-tert-butylphenyl)sulfanylacetyl]piperidine-4-carboxylate
CID 78764482
methyl 1-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate
CID 7246530
N-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)ethyl]cyclopentanecarboxamide
CID 75379357
methyl 1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]acetyl]piperidine-4-carboxylate
CID 43249788
methyl 1-[2-(1-phenylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate
CID 17455806
methyl 1-[3-(2-hydroxyphenyl)propanoyl]piperidine-4-carboxylate
CID 43409066
methyl 1-[3-(2-chlorophenyl)propanoyl]piperidine-4-carboxylate
CID 43404780
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(4-fluorophenyl)ethanone
CID 8004844

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]piperidine-4-carboxylate (CID 7633658) is methyl 1-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)CSC2=Nc3ccccc3CS2)CC1.
What is the InChIKey of methyl 1-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]piperidine-4-carboxylate?
The InChIKey is PDGARVWUFULTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S2/c1-22-16(21)12-6-8-19(9-7-12)15(20)11-24-17-18-14-5-3-2-4-13(14)10-23-17/h2-5,12H,6-11H2,1H3.
What are the key properties of methyl 1-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]piperidine-4-carboxylate?
methyl 1-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]piperidine-4-carboxylate has a molecular weight of 364.49 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 7633658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).