[4-[[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl] acetate

C16H19N3O3S — CID 17320140

IUPAC[4-[[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl] acetate
SMILESCCC(C)(C)c1nnc(NC(=O)c2ccc(OC(C)=O)cc2)s1
InChIInChI=1S/C16H19N3O3S/c1-5-16(3,4)14-18-19-15(23-14)17-13(21)11-6-8-12(9-7-11)22-10(2)20/h6-9H,5H2,1-4H3,(H,17,19,21)
InChIKeyOTCJKPCEFSMDSB-UHFFFAOYSA-N
MW333.41 g/mol
LogP3.40
Rot. Bonds5

About [4-[[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl] acetate

[4-[[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl] acetate (PubChem CID 17320140) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is [4-[[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl] acetate
PubChem CID17320140
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name[4-[[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl] acetate
SMILESCCC(C)(C)c1nnc(NC(=O)c2ccc(OC(C)=O)cc2)s1
InChIInChI=1S/C16H19N3O3S/c1-5-16(3,4)14-18-19-15(23-14)17-13(21)11-6-8-12(9-7-11)22-10(2)20/h6-9H,5H2,1-4H3,(H,17,19,21)
InChIKeyOTCJKPCEFSMDSB-UHFFFAOYSA-N
XLogP3.40
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl] acetate
CID 1091095
3-methyl-N-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide
CID 17319774
2-(4-chlorophenoxy)-2-methyl-N-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]propanamide
CID 17321003
4-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)benzene-1,4-dicarboxamide
CID 55978390
2,2-dimethyl-N-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]butanamide
CID 17320669
2,4-dichloro-N-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide
CID 17319637
2-(2-methoxyphenyl)-N-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide
CID 17320230
4-methoxy-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 825355
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 55953228
4-methoxy-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 1086863
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzamide
CID 735257
4-tert-butyl-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 1042304

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl] acetate?
The IUPAC name of [4-[[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl] acetate (CID 17320140) is [4-[[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [4-[[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl] acetate?
The canonical SMILES for [4-[[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl] acetate is CCC(C)(C)c1nnc(NC(=O)c2ccc(OC(C)=O)cc2)s1.
What is the InChIKey of [4-[[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl] acetate?
The InChIKey is OTCJKPCEFSMDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-5-16(3,4)14-18-19-15(23-14)17-13(21)11-6-8-12(9-7-11)22-10(2)20/h6-9H,5H2,1-4H3,(H,17,19,21).
What are the key properties of [4-[[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl] acetate?
[4-[[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl] acetate has a molecular weight of 333.41 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 17320140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).