N-[5-(1,3-benzoxazol-2-yl)-1,3,4-thiadiazol-2-yl]-2,6-dimethoxybenzamide

C18H14N4O4S — CID 23458648

IUPACN-[5-(1,3-benzoxazol-2-yl)-1,3,4-thiadiazol-2-yl]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)Nc1nnc(-c2nc3ccccc3o2)s1
InChIInChI=1S/C18H14N4O4S/c1-24-12-8-5-9-13(25-2)14(12)15(23)20-18-22-21-17(27-18)16-19-10-6-3-4-7-11(10)26-16/h3-9H,1-2H3,(H,20,22,23)
InChIKeyGSIBAOPSTZCWDL-UHFFFAOYSA-N
MW382.40 g/mol
LogP3.62
Rot. Bonds5

About N-[5-(1,3-benzoxazol-2-yl)-1,3,4-thiadiazol-2-yl]-2,6-dimethoxybenzamide

N-[5-(1,3-benzoxazol-2-yl)-1,3,4-thiadiazol-2-yl]-2,6-dimethoxybenzamide (PubChem CID 23458648) has the molecular formula C18H14N4O4S and a molecular weight of 382.40 g/mol. Its IUPAC name is N-[5-(1,3-benzoxazol-2-yl)-1,3,4-thiadiazol-2-yl]-2,6-dimethoxybenzamide.

Molecular Properties

Compound NameN-[5-(1,3-benzoxazol-2-yl)-1,3,4-thiadiazol-2-yl]-2,6-dimethoxybenzamide
PubChem CID23458648
Molecular FormulaC18H14N4O4S
Molecular Weight382.40 g/mol
Exact Mass382.07
IUPAC NameN-[5-(1,3-benzoxazol-2-yl)-1,3,4-thiadiazol-2-yl]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)Nc1nnc(-c2nc3ccccc3o2)s1
InChIInChI=1S/C18H14N4O4S/c1-24-12-8-5-9-13(25-2)14(12)15(23)20-18-22-21-17(27-18)16-19-10-6-3-4-7-11(10)26-16/h3-9H,1-2H3,(H,20,22,23)
InChIKeyGSIBAOPSTZCWDL-UHFFFAOYSA-N
XLogP3.62
TPSA99.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[5-(furan-3-yl)-1,3,4-thiadiazol-2-yl]-2,6-dimethoxybenzamide
CID 12881517
N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,6-dimethoxybenzamide
CID 22779861
N-[5-(5-bromo-2-pyridinyl)-1,3,4-thiadiazol-2-yl]-2,6-dimethoxybenzamide
CID 23458626
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2,6-dimethoxybenzamide
CID 13239341
N-[5-(5-bromo-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-2,6-dimethoxybenzamide
CID 12881519
N-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 18907982
N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-2,6-dimethoxybenzamide
CID 777660
N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-2,6-dimethoxybenzamide
CID 19630286
N-[4-(1,3-benzoxazol-2-yl)phenyl]-3,4-dimethoxybenzamide
CID 1114221
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-(2-methoxyphenyl)acetamide
CID 1331218
2,6-dimethoxy-N-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide
CID 3518645
N-[(1R,2S)-2-(1,3-benzoxazol-2-ylamino)cyclopentyl]-2,6-dimethoxybenzamide
CID 122438867

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzoxazol-2-yl)-1,3,4-thiadiazol-2-yl]-2,6-dimethoxybenzamide?
The IUPAC name of N-[5-(1,3-benzoxazol-2-yl)-1,3,4-thiadiazol-2-yl]-2,6-dimethoxybenzamide (CID 23458648) is N-[5-(1,3-benzoxazol-2-yl)-1,3,4-thiadiazol-2-yl]-2,6-dimethoxybenzamide.
What is the SMILES notation for N-[5-(1,3-benzoxazol-2-yl)-1,3,4-thiadiazol-2-yl]-2,6-dimethoxybenzamide?
The canonical SMILES for N-[5-(1,3-benzoxazol-2-yl)-1,3,4-thiadiazol-2-yl]-2,6-dimethoxybenzamide is COc1cccc(OC)c1C(=O)Nc1nnc(-c2nc3ccccc3o2)s1.
What is the InChIKey of N-[5-(1,3-benzoxazol-2-yl)-1,3,4-thiadiazol-2-yl]-2,6-dimethoxybenzamide?
The InChIKey is GSIBAOPSTZCWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O4S/c1-24-12-8-5-9-13(25-2)14(12)15(23)20-18-22-21-17(27-18)16-19-10-6-3-4-7-11(10)26-16/h3-9H,1-2H3,(H,20,22,23).
What are the key properties of N-[5-(1,3-benzoxazol-2-yl)-1,3,4-thiadiazol-2-yl]-2,6-dimethoxybenzamide?
N-[5-(1,3-benzoxazol-2-yl)-1,3,4-thiadiazol-2-yl]-2,6-dimethoxybenzamide has a molecular weight of 382.40 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,3-benzoxazol-2-yl)-1,3,4-thiadiazol-2-yl]-2,6-dimethoxybenzamide is sourced from PubChem (CID 23458648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).