methyl 1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]acetyl]piperidine-4-carboxylate

C12H17N3O3S2 — CID 43249788

IUPACmethyl 1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]acetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CSc2cnc(N)s2)CC1
InChIInChI=1S/C12H17N3O3S2/c1-18-11(17)8-2-4-15(5-3-8)9(16)7-19-10-6-14-12(13)20-10/h6,8H,2-5,7H2,1H3,(H2,13,14)
InChIKeyXWZLENFBYPQCIY-UHFFFAOYSA-N
MW315.42 g/mol
LogP1.23
Rot. Bonds4

About methyl 1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]acetyl]piperidine-4-carboxylate

methyl 1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]acetyl]piperidine-4-carboxylate (PubChem CID 43249788) has the molecular formula C12H17N3O3S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is methyl 1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]acetyl]piperidine-4-carboxylate
PubChem CID43249788
Molecular FormulaC12H17N3O3S2
Molecular Weight315.42 g/mol
Exact Mass315.07
IUPAC Namemethyl 1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]acetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CSc2cnc(N)s2)CC1
InChIInChI=1S/C12H17N3O3S2/c1-18-11(17)8-2-4-15(5-3-8)9(16)7-19-10-6-14-12(13)20-10/h6,8H,2-5,7H2,1H3,(H2,13,14)
InChIKeyXWZLENFBYPQCIY-UHFFFAOYSA-N
XLogP1.23
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]acetyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]acetyl]piperidine-4-carboxylate (CID 43249788) is methyl 1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]acetyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]acetyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)CSc2cnc(N)s2)CC1.
What is the InChIKey of methyl 1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]acetyl]piperidine-4-carboxylate?
The InChIKey is XWZLENFBYPQCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S2/c1-18-11(17)8-2-4-15(5-3-8)9(16)7-19-10-6-14-12(13)20-10/h6,8H,2-5,7H2,1H3,(H2,13,14).
What are the key properties of methyl 1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]acetyl]piperidine-4-carboxylate?
methyl 1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]acetyl]piperidine-4-carboxylate has a molecular weight of 315.42 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 43249788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).