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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Related Compounds

methyl 1-[2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylate
CID 39076060
methyl 1-[2-(4-tert-butylphenyl)sulfanylacetyl]piperidine-4-carboxylate
CID 78764482
methyl 1-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]piperidine-4-carboxylate
CID 7633658
methyl 1-[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate
CID 7870096
methyl 1-[2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]piperidine-4-carboxylate
CID 40657969
methyl 1-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]piperidine-4-carboxylate
CID 9407681
methyl 1-propanoylpiperidine-4-carboxylate
CID 4777957
2-[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl]sulfanylacetic acid
CID 43091410
methyl 1-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylate
CID 2404072
methyl 1-[2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylate
CID 8722606
2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-N-(methylcarbamoyl)acetamide
CID 43250123
methyl 1-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate
CID 9364448

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).