N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide

C17H23N3O4S — CID 1078875

IUPACN-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)Nc2nnc(CC(C)(C)C)s2)cc(OC)c1OC
InChIInChI=1S/C17H23N3O4S/c1-17(2,3)9-13-19-20-16(25-13)18-15(21)10-7-11(22-4)14(24-6)12(8-10)23-5/h7-8H,9H2,1-6H3,(H,18,20,21)
InChIKeyWLKRWWNDRXSGKA-UHFFFAOYSA-N
MW365.46 g/mol
LogP3.40
Rot. Bonds6

About N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide

N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide (PubChem CID 1078875) has the molecular formula C17H23N3O4S and a molecular weight of 365.46 g/mol. Its IUPAC name is N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide
PubChem CID1078875
Molecular FormulaC17H23N3O4S
Molecular Weight365.46 g/mol
Exact Mass365.14
IUPAC NameN-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)Nc2nnc(CC(C)(C)C)s2)cc(OC)c1OC
InChIInChI=1S/C17H23N3O4S/c1-17(2,3)9-13-19-20-16(25-13)18-15(21)10-7-11(22-4)14(24-6)12(8-10)23-5/h7-8H,9H2,1-6H3,(H,18,20,21)
InChIKeyWLKRWWNDRXSGKA-UHFFFAOYSA-N
XLogP3.40
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide (CID 1078875) is N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)Nc2nnc(CC(C)(C)C)s2)cc(OC)c1OC.
What is the InChIKey of N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide?
The InChIKey is WLKRWWNDRXSGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4S/c1-17(2,3)9-13-19-20-16(25-13)18-15(21)10-7-11(22-4)14(24-6)12(8-10)23-5/h7-8H,9H2,1-6H3,(H,18,20,21).
What are the key properties of N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide?
N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide has a molecular weight of 365.46 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 1078875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).