2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide

C16H21N5O3S2 — CID 18777499

IUPAC2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide
SMILESCOc1ccccc1Nc1nnc(SCC(=O)NC(=O)NCC(C)C)s1
InChIInChI=1S/C16H21N5O3S2/c1-10(2)8-17-14(23)19-13(22)9-25-16-21-20-15(26-16)18-11-6-4-5-7-12(11)24-3/h4-7,10H,8-9H2,1-3H3,(H,18,20)(H2,17,19,22,23)
InChIKeyBJGYYWHXTOFHBB-UHFFFAOYSA-N
MW395.51 g/mol
LogP2.86
Rot. Bonds8

About 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide

2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide (PubChem CID 18777499) has the molecular formula C16H21N5O3S2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide
PubChem CID18777499
Molecular FormulaC16H21N5O3S2
Molecular Weight395.51 g/mol
Exact Mass395.11
IUPAC Name2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide
SMILESCOc1ccccc1Nc1nnc(SCC(=O)NC(=O)NCC(C)C)s1
InChIInChI=1S/C16H21N5O3S2/c1-10(2)8-17-14(23)19-13(22)9-25-16-21-20-15(26-16)18-11-6-4-5-7-12(11)24-3/h4-7,10H,8-9H2,1-3H3,(H,18,20)(H2,17,19,22,23)
InChIKeyBJGYYWHXTOFHBB-UHFFFAOYSA-N
XLogP2.86
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[[(2S)-butan-2-yl]carbamoyl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 40715191
2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 9220751
N-[(2,3-dimethylphenyl)carbamoyl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 24520942
N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 55317585
2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide
CID 46668654
2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 2611727
2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 2611708
2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide
CID 8674251
2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide
CID 8675555
N-(cyclohexylmethyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2604383
2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 7376775
2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide
CID 2633205

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide?
The IUPAC name of 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide (CID 18777499) is 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide.
What is the SMILES notation for 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide?
The canonical SMILES for 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide is COc1ccccc1Nc1nnc(SCC(=O)NC(=O)NCC(C)C)s1.
What is the InChIKey of 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide?
The InChIKey is BJGYYWHXTOFHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3S2/c1-10(2)8-17-14(23)19-13(22)9-25-16-21-20-15(26-16)18-11-6-4-5-7-12(11)24-3/h4-7,10H,8-9H2,1-3H3,(H,18,20)(H2,17,19,22,23).
What are the key properties of 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide?
2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide has a molecular weight of 395.51 g/mol, XLogP of 2.86, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide is sourced from PubChem (CID 18777499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).