ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C20H25N3O5S2 — CID 5159977

IUPACethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)nc1C
InChIInChI=1S/C20H25N3O5S2/c1-3-28-19(25)17-14(2)21-20(29-17)22-18(24)15-8-10-16(11-9-15)30(26,27)23-12-6-4-5-7-13-23/h8-11H,3-7,12-13H2,1-2H3,(H,21,22,24)
InChIKeyZBCWEONXGNSDAC-UHFFFAOYSA-N
MW451.57 g/mol
LogP3.45
Rot. Bonds6

About ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 5159977) has the molecular formula C20H25N3O5S2 and a molecular weight of 451.57 g/mol. Its IUPAC name is ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID5159977
Molecular FormulaC20H25N3O5S2
Molecular Weight451.57 g/mol
Exact Mass451.12
IUPAC Nameethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)nc1C
InChIInChI=1S/C20H25N3O5S2/c1-3-28-19(25)17-14(2)21-20(29-17)22-18(24)15-8-10-16(11-9-15)30(26,27)23-12-6-4-5-7-13-23/h8-11H,3-7,12-13H2,1-2H3,(H,21,22,24)
InChIKeyZBCWEONXGNSDAC-UHFFFAOYSA-N
XLogP3.45
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-methyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3-thiazole-5-carboxylate
CID 26266832
ethyl 2-[(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 26266863
ethyl 6-methyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thieno[2,3-d][1,3]thiazole-5-carboxylate
CID 4598099
ethyl 2-[[5-(azepan-1-ylsulfonyl)-2-methoxybenzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55343975
diethyl 3-methyl-5-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiophene-2,4-dicarboxylate
CID 2883986
2-methylpropyl 4-methyl-2-[[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]amino]-1,3-thiazole-5-carboxylate
CID 110828133
ethyl 2-[(4-iodobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 26266801
ethyl 4-cyano-3-methyl-5-[(4-piperidin-1-ylsulfonylbenzoyl)amino]thiophene-2-carboxylate
CID 4571764
ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
2-methylpropyl 4-methyl-2-[[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-1,3-thiazole-5-carboxylate
CID 110827995
ethyl 5-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]thiadiazole-4-carboxylate
CID 55642731
ethyl 2-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 3263875

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 5159977) is ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)nc1C.
What is the InChIKey of ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is ZBCWEONXGNSDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5S2/c1-3-28-19(25)17-14(2)21-20(29-17)22-18(24)15-8-10-16(11-9-15)30(26,27)23-12-6-4-5-7-13-23/h8-11H,3-7,12-13H2,1-2H3,(H,21,22,24).
What are the key properties of ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 451.57 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 5159977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).