ethyl 5-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]thiadiazole-4-carboxylate

C18H22N4O5S2 — CID 55642731

IUPACethyl 5-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]thiadiazole-4-carboxylate
SMILESCCOC(=O)c1nnsc1NC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C18H22N4O5S2/c1-2-27-18(24)15-17(28-21-20-15)19-16(23)13-7-9-14(10-8-13)29(25,26)22-11-5-3-4-6-12-22/h7-10H,2-6,11-12H2,1H3,(H,19,23)
InChIKeyQASIHMNMOLZFGF-UHFFFAOYSA-N
MW438.53 g/mol
LogP2.53
Rot. Bonds6

About ethyl 5-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]thiadiazole-4-carboxylate

ethyl 5-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]thiadiazole-4-carboxylate (PubChem CID 55642731) has the molecular formula C18H22N4O5S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is ethyl 5-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]thiadiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]thiadiazole-4-carboxylate
PubChem CID55642731
Molecular FormulaC18H22N4O5S2
Molecular Weight438.53 g/mol
Exact Mass438.10
IUPAC Nameethyl 5-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]thiadiazole-4-carboxylate
SMILESCCOC(=O)c1nnsc1NC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C18H22N4O5S2/c1-2-27-18(24)15-17(28-21-20-15)19-16(23)13-7-9-14(10-8-13)29(25,26)22-11-5-3-4-6-12-22/h7-10H,2-6,11-12H2,1H3,(H,19,23)
InChIKeyQASIHMNMOLZFGF-UHFFFAOYSA-N
XLogP2.53
TPSA118.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 5-[(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiadiazole-4-carboxylate
CID 55671146
ethyl 5-[[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]thiadiazole-4-carboxylate
CID 55671079
ethyl 2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiophene-3-carboxylate
CID 7166930
diethyl 3-methyl-5-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiophene-2,4-dicarboxylate
CID 2883986
ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 5159977
ethyl 5-[[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]thiadiazole-4-carboxylate
CID 55642788
ethyl 4-cyano-3-methyl-5-[(4-piperidin-1-ylsulfonylbenzoyl)amino]thiophene-2-carboxylate
CID 4571764
ethyl 4-methyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3-thiazole-5-carboxylate
CID 26266832
ethyl 4-oxo-3-phenyl-5-[(4-piperidin-1-ylsulfonylbenzoyl)amino]thieno[3,4-d]pyridazine-1-carboxylate
CID 4187328
ethyl 5-[[3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoyl]amino]thiadiazole-4-carboxylate
CID 55671078
ethyl 3-(2-fluorophenyl)-4-oxo-5-[(4-piperidin-1-ylsulfonylbenzoyl)amino]thieno[3,4-d]pyridazine-1-carboxylate
CID 44892909

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]thiadiazole-4-carboxylate?
The IUPAC name of ethyl 5-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]thiadiazole-4-carboxylate (CID 55642731) is ethyl 5-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]thiadiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]thiadiazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]thiadiazole-4-carboxylate is CCOC(=O)c1nnsc1NC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of ethyl 5-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]thiadiazole-4-carboxylate?
The InChIKey is QASIHMNMOLZFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5S2/c1-2-27-18(24)15-17(28-21-20-15)19-16(23)13-7-9-14(10-8-13)29(25,26)22-11-5-3-4-6-12-22/h7-10H,2-6,11-12H2,1H3,(H,19,23).
What are the key properties of ethyl 5-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]thiadiazole-4-carboxylate?
ethyl 5-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]thiadiazole-4-carboxylate has a molecular weight of 438.53 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]thiadiazole-4-carboxylate is sourced from PubChem (CID 55642731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).