methyl 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl-methylamino]butanoate

C9H14ClN3O2S — CID 80606553

IUPACmethyl 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)Cc1nnc(Cl)s1
InChIInChI=1S/C9H14ClN3O2S/c1-13(5-3-4-8(14)15-2)6-7-11-12-9(10)16-7/h3-6H2,1-2H3
InChIKeyRIKLJGZVYJKIAF-UHFFFAOYSA-N
MW263.75 g/mol
LogP1.58
Rot. Bonds6

About methyl 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl-methylamino]butanoate

methyl 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl-methylamino]butanoate (PubChem CID 80606553) has the molecular formula C9H14ClN3O2S and a molecular weight of 263.75 g/mol. Its IUPAC name is methyl 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl-methylamino]butanoate
PubChem CID80606553
Molecular FormulaC9H14ClN3O2S
Molecular Weight263.75 g/mol
Exact Mass263.05
IUPAC Namemethyl 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)Cc1nnc(Cl)s1
InChIInChI=1S/C9H14ClN3O2S/c1-13(5-3-4-8(14)15-2)6-7-11-12-9(10)16-7/h3-6H2,1-2H3
InChIKeyRIKLJGZVYJKIAF-UHFFFAOYSA-N
XLogP1.58
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.75
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]butanoate
CID 62045674
methyl 2-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl-cyclopentylamino]acetate
CID 115536867
methyl 4-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-methylamino]butanoate
CID 62013274
methyl 4-[(2-chloro-4-pyridinyl)methyl-methylamino]butanoate
CID 62472398
methyl 4-[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]butanoate
CID 62012509
3-[(4-methoxy-4-oxobutyl)-methylamino]propanoic acid;hydrochloride
CID 170901625
methyl 6-[(6-methoxy-6-oxohexyl)-methylamino]hexanoate
CID 157418406
methyl 3-[(5-chloro-1,3,4-thiadiazole-2-carbonyl)-(2-methylpropyl)amino]propanoate
CID 80625299
methyl 4-[2-(5-bromothiophen-2-yl)ethyl-methylamino]butanoate
CID 115233515
methyl 4-[(5-hydroxy-4-oxopyran-2-yl)methyl-methylamino]butanoate
CID 62012517
methyl 4-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl-methylamino]butanoate
CID 62012314
methyl 4-[(2-chloro-3-fluorophenyl)methyl-methylamino]butanoate
CID 112654069

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl-methylamino]butanoate?
The IUPAC name of methyl 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl-methylamino]butanoate (CID 80606553) is methyl 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl-methylamino]butanoate.
What is the SMILES notation for methyl 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl-methylamino]butanoate?
The canonical SMILES for methyl 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl-methylamino]butanoate is COC(=O)CCCN(C)Cc1nnc(Cl)s1.
What is the InChIKey of methyl 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl-methylamino]butanoate?
The InChIKey is RIKLJGZVYJKIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O2S/c1-13(5-3-4-8(14)15-2)6-7-11-12-9(10)16-7/h3-6H2,1-2H3.
What are the key properties of methyl 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl-methylamino]butanoate?
methyl 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl-methylamino]butanoate has a molecular weight of 263.75 g/mol, XLogP of 1.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl-methylamino]butanoate is sourced from PubChem (CID 80606553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).