methyl 1-amino-2-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]cyclopentane-1-carboxylate

C12H19N3O2S3 — CID 115383581

IUPACmethyl 1-amino-2-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(N)CCCC1CCSc1nnc(SC)s1
InChIInChI=1S/C12H19N3O2S3/c1-17-9(16)12(13)6-3-4-8(12)5-7-19-11-15-14-10(18-2)20-11/h8H,3-7,13H2,1-2H3
InChIKeyTZFMUFMLYQUSHF-UHFFFAOYSA-N
MW333.50 g/mol
LogP2.41
Rot. Bonds6

About methyl 1-amino-2-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]cyclopentane-1-carboxylate

methyl 1-amino-2-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]cyclopentane-1-carboxylate (PubChem CID 115383581) has the molecular formula C12H19N3O2S3 and a molecular weight of 333.50 g/mol. Its IUPAC name is methyl 1-amino-2-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-amino-2-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]cyclopentane-1-carboxylate
PubChem CID115383581
Molecular FormulaC12H19N3O2S3
Molecular Weight333.50 g/mol
Exact Mass333.06
IUPAC Namemethyl 1-amino-2-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(N)CCCC1CCSc1nnc(SC)s1
InChIInChI=1S/C12H19N3O2S3/c1-17-9(16)12(13)6-3-4-8(12)5-7-19-11-15-14-10(18-2)20-11/h8H,3-7,13H2,1-2H3
InChIKeyTZFMUFMLYQUSHF-UHFFFAOYSA-N
XLogP2.41
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 1-amino-2-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]cyclopentane-1-carboxylate with MolForge

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Related Compounds

methyl 1-amino-2-(2-thiophen-2-ylsulfanylethyl)cyclopentane-1-carboxylate
CID 79587263
methyl 1-amino-2-[2-(3,4-difluorophenyl)sulfanylethyl]cyclopentane-1-carboxylate
CID 79587544
methyl 1-amino-2-[2-(4-methoxyphenyl)sulfanylethyl]cyclopentane-1-carboxylate
CID 79588025
methyl 1-amino-2-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]cyclopentane-1-carboxylate
CID 79582997
methyl 1-amino-2-[2-(3-methoxyphenyl)sulfanylethyl]cyclopentane-1-carboxylate
CID 79586985
[1-amino-2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]cyclopentyl]methanol
CID 79581722
methyl 1-amino-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclopentane-1-carboxylate
CID 115383534
methyl 1-amino-2-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]cyclopentane-1-carboxylate
CID 114791644
methyl 1-(propan-2-ylamino)-2-[2-(1,3,4-thiadiazol-2-ylsulfanyl)ethyl]cyclopentane-1-carboxylate
CID 79586576
methyl 2-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]-1-aminocyclopentane-1-carboxylate
CID 115561597
methyl 1-amino-2-[2-(5-methylpyrazol-1-yl)ethyl]cyclopentane-1-carboxylate
CID 79571290
2-methylsulfanyl-5-(2-piperidin-4-ylethylsulfanyl)-1,3,4-thiadiazole
CID 105061392

Frequently Asked Questions

What is the IUPAC name of methyl 1-amino-2-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]cyclopentane-1-carboxylate?
The IUPAC name of methyl 1-amino-2-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]cyclopentane-1-carboxylate (CID 115383581) is methyl 1-amino-2-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-amino-2-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]cyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-amino-2-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]cyclopentane-1-carboxylate is COC(=O)C1(N)CCCC1CCSc1nnc(SC)s1.
What is the InChIKey of methyl 1-amino-2-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]cyclopentane-1-carboxylate?
The InChIKey is TZFMUFMLYQUSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S3/c1-17-9(16)12(13)6-3-4-8(12)5-7-19-11-15-14-10(18-2)20-11/h8H,3-7,13H2,1-2H3.
What are the key properties of methyl 1-amino-2-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]cyclopentane-1-carboxylate?
methyl 1-amino-2-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]cyclopentane-1-carboxylate has a molecular weight of 333.50 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-amino-2-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 115383581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).