N-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide

C19H25N5O3S — CID 6620326

IUPACN-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
SMILESCC(C)CN(CC(C)C)c1nnc(NC(=O)Cn2c(=O)oc3ccccc32)s1
InChIInChI=1S/C19H25N5O3S/c1-12(2)9-23(10-13(3)4)18-22-21-17(28-18)20-16(25)11-24-14-7-5-6-8-15(14)27-19(24)26/h5-8,12-13H,9-11H2,1-4H3,(H,20,21,25)
InChIKeyRUGMRVINEAREKJ-UHFFFAOYSA-N
MW403.51 g/mol
LogP3.20
Rot. Bonds8

About N-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide

N-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide (PubChem CID 6620326) has the molecular formula C19H25N5O3S and a molecular weight of 403.51 g/mol. Its IUPAC name is N-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide.

Molecular Properties

Compound NameN-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
PubChem CID6620326
Molecular FormulaC19H25N5O3S
Molecular Weight403.51 g/mol
Exact Mass403.17
IUPAC NameN-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
SMILESCC(C)CN(CC(C)C)c1nnc(NC(=O)Cn2c(=O)oc3ccccc32)s1
InChIInChI=1S/C19H25N5O3S/c1-12(2)9-23(10-13(3)4)18-22-21-17(28-18)20-16(25)11-24-14-7-5-6-8-15(14)27-19(24)26/h5-8,12-13H,9-11H2,1-4H3,(H,20,21,25)
InChIKeyRUGMRVINEAREKJ-UHFFFAOYSA-N
XLogP3.20
TPSA93.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

Cyclopropanecarboxylic acid (5-{2-[4-(2-methoxy-phenyl)-piperazin-1-yl]-2-oxo-ethylsulfanyl}-[1,3,4]thiadiazol-2-yl)-amide
CID 647958
Pyrrolidine-1,2-dicarboxylic acid 2-[(5-ethyl-[1,3,4]thiadiazol-2-yl)-amide] 1-[(2-methoxy-phenyl)-amide]
CID 648805
2-Ethyl-N-(5-{2-[4-(2-methoxy-phenyl)-piperazin-1-yl]-2-oxo-ethylsulfanyl}-[1,3,4]thiadiazol-2-yl)-butyramide
CID 652121
Pyrrolidine-1,2-dicarboxylic acid 2-[(5-isopropyl-[1,3,4]thiadiazol-2-yl)-amide] 1-[(2-methoxy-phenyl)-amide]
CID 652135
2-(2-oxo-1,3-benzoxazol-3(2H)-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
CID 2201162
1-[2-[[5-(2-Methoxyanilino)-1,3,4-thiadiazol-2-yl]thio]-1-oxoethyl]-2-pyrrolidinone
CID 2611539
N-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 3220474
N-[5-(2,6-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 5308275
N-[5-(2-Methylpiperidin-1-YL)-1,3,4-thiadiazol-2-YL]-2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-YL)acetamide
CID 5308448
N-[5-(Azepan-1-YL)-1,3,4-thiadiazol-2-YL]-2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-YL)acetamide
CID 11957196
Pentanoic acid (5-{2-[4-(2-methoxy-phenyl)-piperazin-1-yl]-2-oxo-ethylsulfanyl}-[1,3,4]thiadiazol-2-yl)-amide
CID 646971
2-(6-bromo-2-oxo-1,3-benzoxazol-3(2H)-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
CID 2220143

Frequently Asked Questions

What is the IUPAC name of N-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide?
The IUPAC name of N-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide (CID 6620326) is N-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide.
What is the SMILES notation for N-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide?
The canonical SMILES for N-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide is CC(C)CN(CC(C)C)c1nnc(NC(=O)Cn2c(=O)oc3ccccc32)s1.
What is the InChIKey of N-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide?
The InChIKey is RUGMRVINEAREKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3S/c1-12(2)9-23(10-13(3)4)18-22-21-17(28-18)20-16(25)11-24-14-7-5-6-8-15(14)27-19(24)26/h5-8,12-13H,9-11H2,1-4H3,(H,20,21,25).
What are the key properties of N-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide?
N-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide has a molecular weight of 403.51 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide is sourced from PubChem (CID 6620326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).