ethyl 5-[(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiadiazole-4-carboxylate

C16H17FN4O5S2 — CID 55671146

IUPACethyl 5-[(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiadiazole-4-carboxylate
SMILESCCOC(=O)c1nnsc1NC(=O)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C16H17FN4O5S2/c1-2-26-16(23)13-15(27-20-19-13)18-14(22)10-5-6-11(17)12(9-10)28(24,25)21-7-3-4-8-21/h5-6,9H,2-4,7-8H2,1H3,(H,18,22)
InChIKeyNZOAWUKNOPOTFB-UHFFFAOYSA-N
MW428.47 g/mol
LogP1.89
Rot. Bonds6

About ethyl 5-[(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiadiazole-4-carboxylate

ethyl 5-[(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiadiazole-4-carboxylate (PubChem CID 55671146) has the molecular formula C16H17FN4O5S2 and a molecular weight of 428.47 g/mol. Its IUPAC name is ethyl 5-[(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiadiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiadiazole-4-carboxylate
PubChem CID55671146
Molecular FormulaC16H17FN4O5S2
Molecular Weight428.47 g/mol
Exact Mass428.06
IUPAC Nameethyl 5-[(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiadiazole-4-carboxylate
SMILESCCOC(=O)c1nnsc1NC(=O)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C16H17FN4O5S2/c1-2-26-16(23)13-15(27-20-19-13)18-14(22)10-5-6-11(17)12(9-10)28(24,25)21-7-3-4-8-21/h5-6,9H,2-4,7-8H2,1H3,(H,18,22)
InChIKeyNZOAWUKNOPOTFB-UHFFFAOYSA-N
XLogP1.89
TPSA118.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 5-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]thiadiazole-4-carboxylate
CID 55642731
ethyl 5-[[3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoyl]amino]thiadiazole-4-carboxylate
CID 55671078
ethyl 5-[(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 55597699
ethyl 5-[(2,4-dichloro-5-morpholin-4-ylsulfonylbenzoyl)amino]thiadiazole-4-carboxylate
CID 55642526
N-(2,5-diethoxyphenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 26665163
4-fluoro-N-pentan-2-yl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 42955661
4-fluoro-N-[(2R)-pentan-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 37031936
methyl (2S)-2-[(4-fluoro-3-piperidin-1-ylsulfonylbenzoyl)amino]-3-methylbutanoate
CID 55942900
methyl 3-[(4-fluoro-3-piperidin-1-ylsulfonylbenzoyl)amino]-4-methylbenzoate
CID 26864762
ethyl 5-[[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]thiadiazole-4-carboxylate
CID 55671079
N-[2-chloro-5-(propan-2-ylcarbamoyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 55896344
N-(4-acetylphenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 26665148

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiadiazole-4-carboxylate?
The IUPAC name of ethyl 5-[(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiadiazole-4-carboxylate (CID 55671146) is ethyl 5-[(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiadiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiadiazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiadiazole-4-carboxylate is CCOC(=O)c1nnsc1NC(=O)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of ethyl 5-[(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiadiazole-4-carboxylate?
The InChIKey is NZOAWUKNOPOTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O5S2/c1-2-26-16(23)13-15(27-20-19-13)18-14(22)10-5-6-11(17)12(9-10)28(24,25)21-7-3-4-8-21/h5-6,9H,2-4,7-8H2,1H3,(H,18,22).
What are the key properties of ethyl 5-[(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiadiazole-4-carboxylate?
ethyl 5-[(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiadiazole-4-carboxylate has a molecular weight of 428.47 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiadiazole-4-carboxylate is sourced from PubChem (CID 55671146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).