ethyl 2-[[3-(cyclopropylsulfamoyl)benzoyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate

C22H29N3O5S2 — CID 55478355

IUPACethyl 2-[[3-(cyclopropylsulfamoyl)benzoyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCCCCN(C(=O)c1cccc(S(=O)(=O)NC2CC2)c1)c1nc(C)c(C(=O)OCC)s1
InChIInChI=1S/C22H29N3O5S2/c1-4-6-7-13-25(22-23-15(3)19(31-22)21(27)30-5-2)20(26)16-9-8-10-18(14-16)32(28,29)24-17-11-12-17/h8-10,14,17,24H,4-7,11-13H2,1-3H3
InChIKeyZZYGKHAUTGYJQS-UHFFFAOYSA-N
MW479.62 g/mol
LogP3.91
Rot. Bonds11

About ethyl 2-[[3-(cyclopropylsulfamoyl)benzoyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[3-(cyclopropylsulfamoyl)benzoyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 55478355) has the molecular formula C22H29N3O5S2 and a molecular weight of 479.62 g/mol. Its IUPAC name is ethyl 2-[[3-(cyclopropylsulfamoyl)benzoyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[3-(cyclopropylsulfamoyl)benzoyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID55478355
Molecular FormulaC22H29N3O5S2
Molecular Weight479.62 g/mol
Exact Mass479.15
IUPAC Nameethyl 2-[[3-(cyclopropylsulfamoyl)benzoyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCCCCN(C(=O)c1cccc(S(=O)(=O)NC2CC2)c1)c1nc(C)c(C(=O)OCC)s1
InChIInChI=1S/C22H29N3O5S2/c1-4-6-7-13-25(22-23-15(3)19(31-22)21(27)30-5-2)20(26)16-9-8-10-18(14-16)32(28,29)24-17-11-12-17/h8-10,14,17,24H,4-7,11-13H2,1-3H3
InChIKeyZZYGKHAUTGYJQS-UHFFFAOYSA-N
XLogP3.91
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.62
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[3-(cyclopropylsulfamoyl)benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 18227741
ethyl 2-[butyl-(3-chlorobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 19589750
ethyl 2-[[4-(difluoromethylsulfonyl)benzoyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55477841
ethyl 4-methyl-2-[propyl-[3-(trifluoromethyl)benzoyl]amino]-1,3-thiazole-5-carboxylate
CID 17026452
ethyl 2-[(2,3-dimethylbenzoyl)-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 60553070
ethyl 4-methyl-2-[[4-(oxolan-2-ylmethoxy)benzoyl]-pentylamino]-1,3-thiazole-5-carboxylate
CID 55478680
ethyl 4-methyl-2-[(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)-pentylamino]-1,3-thiazole-5-carboxylate
CID 30037998
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(cyclopropylsulfamoyl)-N-pentylbenzamide
CID 55360312
N-butyl-3-(cyclopentylsulfamoyl)-N-methylbenzamide
CID 37154343
ethyl 2-[[4-(2-methoxyethylamino)-3-nitrobenzoyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55477766
ethyl 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55478756
ethyl 2-[(1,1-dioxothiolane-3-carbonyl)-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55478524

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(cyclopropylsulfamoyl)benzoyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[3-(cyclopropylsulfamoyl)benzoyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate (CID 55478355) is ethyl 2-[[3-(cyclopropylsulfamoyl)benzoyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[3-(cyclopropylsulfamoyl)benzoyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[3-(cyclopropylsulfamoyl)benzoyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate is CCCCCN(C(=O)c1cccc(S(=O)(=O)NC2CC2)c1)c1nc(C)c(C(=O)OCC)s1.
What is the InChIKey of ethyl 2-[[3-(cyclopropylsulfamoyl)benzoyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is ZZYGKHAUTGYJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5S2/c1-4-6-7-13-25(22-23-15(3)19(31-22)21(27)30-5-2)20(26)16-9-8-10-18(14-16)32(28,29)24-17-11-12-17/h8-10,14,17,24H,4-7,11-13H2,1-3H3.
What are the key properties of ethyl 2-[[3-(cyclopropylsulfamoyl)benzoyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[3-(cyclopropylsulfamoyl)benzoyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 479.62 g/mol, XLogP of 3.91, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(cyclopropylsulfamoyl)benzoyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 55478355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).