3,4-dimethoxy-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]benzamide

C18H17N3O4S — CID 1402200

IUPAC3,4-dimethoxy-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2nnc(COc3ccccc3)s2)cc1OC
InChIInChI=1S/C18H17N3O4S/c1-23-14-9-8-12(10-15(14)24-2)17(22)19-18-21-20-16(26-18)11-25-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,19,21,22)
InChIKeyFBHQLYWIBXBKRB-UHFFFAOYSA-N
MW371.42 g/mol
LogP3.39
Rot. Bonds7

About 3,4-dimethoxy-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]benzamide

3,4-dimethoxy-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 1402200) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID1402200
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC Name3,4-dimethoxy-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2nnc(COc3ccccc3)s2)cc1OC
InChIInChI=1S/C18H17N3O4S/c1-23-14-9-8-12(10-15(14)24-2)17(22)19-18-21-20-16(26-18)11-25-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,19,21,22)
InChIKeyFBHQLYWIBXBKRB-UHFFFAOYSA-N
XLogP3.39
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
CID 3910119
3,4-dimethoxy-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 811235
N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]pyridine-4-carboxamide
CID 51054729
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
CID 1086871
1-(2-methoxyphenyl)-3-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]urea
CID 1075779
4-methoxy-N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 10570178
3,4,5-trimethoxy-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 17320419
4-methyl-N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 858227
3,4-dimethoxy-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide
CID 46551224
4-butoxy-N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-methoxybenzamide
CID 31038115
4-chloro-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3349021
N-[5-[(2-methoxyphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
CID 25012041

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 3,4-dimethoxy-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 1402200) is 3,4-dimethoxy-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 3,4-dimethoxy-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]benzamide is COc1ccc(C(=O)Nc2nnc(COc3ccccc3)s2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is FBHQLYWIBXBKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S/c1-23-14-9-8-12(10-15(14)24-2)17(22)19-18-21-20-16(26-18)11-25-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,19,21,22).
What are the key properties of 3,4-dimethoxy-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]benzamide?
3,4-dimethoxy-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 371.42 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 1402200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).