2-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide

C14H14N4O2S2 — CID 2891360

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCCC(Sc1nc2ccccc2o1)C(=O)Nc1nnc(C)s1
InChIInChI=1S/C14H14N4O2S2/c1-3-11(12(19)16-13-18-17-8(2)21-13)22-14-15-9-6-4-5-7-10(9)20-14/h4-7,11H,3H2,1-2H3,(H,16,18,19)
InChIKeyKFWKZADZXDRGBM-UHFFFAOYSA-N
MW334.43 g/mol
LogP3.50
Rot. Bonds5

About 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide

2-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide (PubChem CID 2891360) has the molecular formula C14H14N4O2S2 and a molecular weight of 334.43 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
PubChem CID2891360
Molecular FormulaC14H14N4O2S2
Molecular Weight334.43 g/mol
Exact Mass334.06
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCCC(Sc1nc2ccccc2o1)C(=O)Nc1nnc(C)s1
InChIInChI=1S/C14H14N4O2S2/c1-3-11(12(19)16-13-18-17-8(2)21-13)22-14-15-9-6-4-5-7-10(9)20-14/h4-7,11H,3H2,1-2H3,(H,16,18,19)
InChIKeyKFWKZADZXDRGBM-UHFFFAOYSA-N
XLogP3.50
TPSA80.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.43
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3,4-dimethylphenyl)butanamide
CID 23743056
2-(1,3-benzoxazol-2-ylsulfanyl)-N-naphthalen-1-ylbutanamide
CID 2891403
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
CID 2978758
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2,4-dimethoxyphenyl)butanamide
CID 23970274
2-(3-aminophenyl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
CID 18894694
(2R)-2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
CID 125117590
2-[[4,5-bis(furan-2-yl)-1H-imidazol-2-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
CID 23830254
(2S)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
CID 6406931
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpropanamide
CID 9414816
1-(1,3-benzoxazol-2-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 16594434
(2R)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-propylpropanamide
CID 26733168
(2S)-2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 7339553

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide (CID 2891360) is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide is CCC(Sc1nc2ccccc2o1)C(=O)Nc1nnc(C)s1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide?
The InChIKey is KFWKZADZXDRGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2S2/c1-3-11(12(19)16-13-18-17-8(2)21-13)22-14-15-9-6-4-5-7-10(9)20-14/h4-7,11H,3H2,1-2H3,(H,16,18,19).
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide?
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide has a molecular weight of 334.43 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide is sourced from PubChem (CID 2891360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).