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

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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).