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

C18H21N3O5S — CID 71912007

IUPAC[2-(4-methoxyphenyl)-2-oxoethyl] 4-oxo-4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]butanoate
SMILESCOc1ccc(C(=O)COC(=O)CCC(=O)Nc2nnc(C(C)C)s2)cc1
InChIInChI=1S/C18H21N3O5S/c1-11(2)17-20-21-18(27-17)19-15(23)8-9-16(24)26-10-14(22)12-4-6-13(25-3)7-5-12/h4-7,11H,8-10H2,1-3H3,(H,19,21,23)
InChIKeyJROZJAIARQLXQW-UHFFFAOYSA-N
MW391.45 g/mol
LogP2.81
Rot. Bonds9

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

[2-(4-methoxyphenyl)-2-oxoethyl] 4-oxo-4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]butanoate (PubChem CID 71912007) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-2-oxoethyl] 4-oxo-4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]butanoate.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-2-oxoethyl] 4-oxo-4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]butanoate
PubChem CID71912007
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Name[2-(4-methoxyphenyl)-2-oxoethyl] 4-oxo-4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]butanoate
SMILESCOc1ccc(C(=O)COC(=O)CCC(=O)Nc2nnc(C(C)C)s2)cc1
InChIInChI=1S/C18H21N3O5S/c1-11(2)17-20-21-18(27-17)19-15(23)8-9-16(24)26-10-14(22)12-4-6-13(25-3)7-5-12/h4-7,11H,8-10H2,1-3H3,(H,19,21,23)
InChIKeyJROZJAIARQLXQW-UHFFFAOYSA-N
XLogP2.81
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(4-methylphenyl)-2-oxoethyl] 4-oxo-4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]butanoate
CID 75384260
4-(4-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide
CID 49025371
4-(4-fluorophenyl)-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
CID 51241875
propyl 4-oxo-4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]butanoate
CID 3065352
N-[5-(1-aminoethyl)-1,3,4-thiadiazol-2-yl]-2-(4-methoxyphenyl)acetamide
CID 82176337
4-(4-methoxyphenyl)-4-oxo-N-(1,3,4-thiadiazol-2-yl)butanamide
CID 49024048
3-amino-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide;hydrochloride
CID 119274458
4-(4-methoxyphenoxy)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)butanamide
CID 19197187
4-methoxy-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 1086863
[2-(4-chlorophenyl)-2-oxoethyl] 4-(4-methoxyphenyl)-4-oxobutanoate
CID 2287702
prop-2-enyl 2-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 108796465
N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2-(4-propoxyphenoxy)acetamide
CID 32624003

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 4-oxo-4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]butanoate?
The IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 4-oxo-4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]butanoate (CID 71912007) is [2-(4-methoxyphenyl)-2-oxoethyl] 4-oxo-4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]butanoate.
What is the SMILES notation for [2-(4-methoxyphenyl)-2-oxoethyl] 4-oxo-4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]butanoate?
The canonical SMILES for [2-(4-methoxyphenyl)-2-oxoethyl] 4-oxo-4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]butanoate is COc1ccc(C(=O)COC(=O)CCC(=O)Nc2nnc(C(C)C)s2)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)-2-oxoethyl] 4-oxo-4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]butanoate?
The InChIKey is JROZJAIARQLXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-11(2)17-20-21-18(27-17)19-15(23)8-9-16(24)26-10-14(22)12-4-6-13(25-3)7-5-12/h4-7,11H,8-10H2,1-3H3,(H,19,21,23).
What are the key properties of [2-(4-methoxyphenyl)-2-oxoethyl] 4-oxo-4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]butanoate?
[2-(4-methoxyphenyl)-2-oxoethyl] 4-oxo-4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]butanoate has a molecular weight of 391.45 g/mol, XLogP of 2.81, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)-2-oxoethyl] 4-oxo-4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]butanoate is sourced from PubChem (CID 71912007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).