propyl 4-oxo-4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]butanoate

C12H19N3O3S — CID 3065352

IUPACpropyl 4-oxo-4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]butanoate
SMILESCCCOC(=O)CCC(=O)Nc1nnc(C(C)C)s1
InChIInChI=1S/C12H19N3O3S/c1-4-7-18-10(17)6-5-9(16)13-12-15-14-11(19-12)8(2)3/h8H,4-7H2,1-3H3,(H,13,15,16)
InChIKeyRCPRRHCYPTZMOH-UHFFFAOYSA-N
MW285.37 g/mol
LogP2.33
Rot. Bonds7

About propyl 4-oxo-4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]butanoate

propyl 4-oxo-4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]butanoate (PubChem CID 3065352) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is propyl 4-oxo-4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]butanoate.

Molecular Properties

Compound Namepropyl 4-oxo-4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]butanoate
PubChem CID3065352
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Namepropyl 4-oxo-4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]butanoate
SMILESCCCOC(=O)CCC(=O)Nc1nnc(C(C)C)s1
InChIInChI=1S/C12H19N3O3S/c1-4-7-18-10(17)6-5-9(16)13-12-15-14-11(19-12)8(2)3/h8H,4-7H2,1-3H3,(H,13,15,16)
InChIKeyRCPRRHCYPTZMOH-UHFFFAOYSA-N
XLogP2.33
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2-(4-propoxyphenoxy)acetamide
CID 32624003
3-amino-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide;hydrochloride
CID 119274458
N-butyl-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide
CID 3065368
ethyl 3-oxo-3-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoate
CID 666246
[2-(4-methylphenyl)-2-oxoethyl] 4-oxo-4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]butanoate
CID 75384260
N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2-(2-propoxyphenoxy)acetamide
CID 18093750
[2-(4-methoxyphenyl)-2-oxoethyl] 4-oxo-4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]butanoate
CID 71912007
ethyl 4-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoate
CID 54787271
4-(azepan-1-yl)-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
CID 943863
4-(4-fluorophenyl)-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
CID 51241875
N-[[4-(carbamoylamino)phenyl]methyl]-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide
CID 154745932
4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-4-thiophen-2-ylbutanamide
CID 46542151

Frequently Asked Questions

What is the IUPAC name of propyl 4-oxo-4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]butanoate?
The IUPAC name of propyl 4-oxo-4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]butanoate (CID 3065352) is propyl 4-oxo-4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]butanoate.
What is the SMILES notation for propyl 4-oxo-4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]butanoate?
The canonical SMILES for propyl 4-oxo-4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]butanoate is CCCOC(=O)CCC(=O)Nc1nnc(C(C)C)s1.
What is the InChIKey of propyl 4-oxo-4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]butanoate?
The InChIKey is RCPRRHCYPTZMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-4-7-18-10(17)6-5-9(16)13-12-15-14-11(19-12)8(2)3/h8H,4-7H2,1-3H3,(H,13,15,16).
What are the key properties of propyl 4-oxo-4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]butanoate?
propyl 4-oxo-4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]butanoate has a molecular weight of 285.37 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-oxo-4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]butanoate is sourced from PubChem (CID 3065352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).