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

C21H27N3O6S2 — CID 55343975

IUPACethyl 2-[[5-(azepan-1-ylsulfonyl)-2-methoxybenzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)nc1C
InChIInChI=1S/C21H27N3O6S2/c1-4-30-20(26)18-14(2)22-21(31-18)23-19(25)16-13-15(9-10-17(16)29-3)32(27,28)24-11-7-5-6-8-12-24/h9-10,13H,4-8,11-12H2,1-3H3,(H,22,23,25)
InChIKeyOURVDYNOYSQETO-UHFFFAOYSA-N
MW481.60 g/mol
LogP3.45
Rot. Bonds7

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

ethyl 2-[[5-(azepan-1-ylsulfonyl)-2-methoxybenzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 55343975) has the molecular formula C21H27N3O6S2 and a molecular weight of 481.60 g/mol. Its IUPAC name is ethyl 2-[[5-(azepan-1-ylsulfonyl)-2-methoxybenzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[5-(azepan-1-ylsulfonyl)-2-methoxybenzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID55343975
Molecular FormulaC21H27N3O6S2
Molecular Weight481.60 g/mol
Exact Mass481.13
IUPAC Nameethyl 2-[[5-(azepan-1-ylsulfonyl)-2-methoxybenzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)nc1C
InChIInChI=1S/C21H27N3O6S2/c1-4-30-20(26)18-14(2)22-21(31-18)23-19(25)16-13-15(9-10-17(16)29-3)32(27,28)24-11-7-5-6-8-12-24/h9-10,13H,4-8,11-12H2,1-3H3,(H,22,23,25)
InChIKeyOURVDYNOYSQETO-UHFFFAOYSA-N
XLogP3.45
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[5-(azepan-1-ylsulfonyl)-2-methoxybenzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

ethyl 2-[(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 26266863
ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 5159977
ethyl 4-methyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3-thiazole-5-carboxylate
CID 26266832
ethyl 2-[(5-chloro-2-methoxybenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 1366564
2-methoxy-5-piperidin-1-ylsulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 28591050
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-methoxy-5-pyrrolidin-1-ylsulfonylbenzamide
CID 28590945
2-methoxy-5-piperidin-1-ylsulfonyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100652350
5-(azepan-1-ylsulfonyl)-N-(3,4-dimethoxyphenyl)-2-methoxybenzamide
CID 26364821
ethyl 4-methyl-2-[[1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-thiazole-5-carboxylate
CID 16934537
5-(azepan-1-ylsulfonyl)-2-methoxy-N-(2-methylphenyl)benzamide
CID 7946811
2-methoxy-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-5-methylbenzamide
CID 9046765
2-methoxy-N-propyl-5-pyrrolidin-1-ylsulfonylbenzamide
CID 27244612

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(azepan-1-ylsulfonyl)-2-methoxybenzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[5-(azepan-1-ylsulfonyl)-2-methoxybenzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 55343975) is ethyl 2-[[5-(azepan-1-ylsulfonyl)-2-methoxybenzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[5-(azepan-1-ylsulfonyl)-2-methoxybenzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[5-(azepan-1-ylsulfonyl)-2-methoxybenzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)nc1C.
What is the InChIKey of ethyl 2-[[5-(azepan-1-ylsulfonyl)-2-methoxybenzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is OURVDYNOYSQETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O6S2/c1-4-30-20(26)18-14(2)22-21(31-18)23-19(25)16-13-15(9-10-17(16)29-3)32(27,28)24-11-7-5-6-8-12-24/h9-10,13H,4-8,11-12H2,1-3H3,(H,22,23,25).
What are the key properties of ethyl 2-[[5-(azepan-1-ylsulfonyl)-2-methoxybenzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[5-(azepan-1-ylsulfonyl)-2-methoxybenzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 481.60 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(azepan-1-ylsulfonyl)-2-methoxybenzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 55343975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).