ethyl 2-[2,3-dihydro-1-benzofuran-2-carbonyl(pentyl)amino]-4-methyl-1,3-thiazole-5-carboxylate

C21H26N2O4S — CID 55478685

IUPACethyl 2-[2,3-dihydro-1-benzofuran-2-carbonyl(pentyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCCCCN(C(=O)C1Cc2ccccc2O1)c1nc(C)c(C(=O)OCC)s1
InChIInChI=1S/C21H26N2O4S/c1-4-6-9-12-23(21-22-14(3)18(28-21)20(25)26-5-2)19(24)17-13-15-10-7-8-11-16(15)27-17/h7-8,10-11,17H,4-6,9,12-13H2,1-3H3
InChIKeyFQYDGDXVBJJBCJ-UHFFFAOYSA-N
MW402.52 g/mol
LogP4.16
Rot. Bonds8

About ethyl 2-[2,3-dihydro-1-benzofuran-2-carbonyl(pentyl)amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[2,3-dihydro-1-benzofuran-2-carbonyl(pentyl)amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 55478685) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is ethyl 2-[2,3-dihydro-1-benzofuran-2-carbonyl(pentyl)amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2,3-dihydro-1-benzofuran-2-carbonyl(pentyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID55478685
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Nameethyl 2-[2,3-dihydro-1-benzofuran-2-carbonyl(pentyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCCCCN(C(=O)C1Cc2ccccc2O1)c1nc(C)c(C(=O)OCC)s1
InChIInChI=1S/C21H26N2O4S/c1-4-6-9-12-23(21-22-14(3)18(28-21)20(25)26-5-2)19(24)17-13-15-10-7-8-11-16(15)27-17/h7-8,10-11,17H,4-6,9,12-13H2,1-3H3
InChIKeyFQYDGDXVBJJBCJ-UHFFFAOYSA-N
XLogP4.16
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(1,1-dioxothiolane-3-carbonyl)-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55478524
ethyl 4-methyl-2-[pentyl-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]-1,3-thiazole-5-carboxylate
CID 55632993
ethyl 2-[(2,3-dimethylbenzoyl)-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 60553070
N-butyl-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 110698834
ethyl 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55478756
ethyl 2-[butyl-(3-chlorobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 19589750
ethyl 4-methyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)-pentylamino]-1,3-thiazole-5-carboxylate
CID 55555931
ethyl 4-methyl-2-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]-pentylamino]-1,3-thiazole-5-carboxylate
CID 24582478
ethyl 2-[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55478086
ethyl 2-[benzyl-[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 39963842
ethyl 2-[[4-(difluoromethylsulfonyl)benzoyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55477841
ethyl 4-methyl-2-[[4-(oxolan-2-ylmethoxy)benzoyl]-pentylamino]-1,3-thiazole-5-carboxylate
CID 55478680

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,3-dihydro-1-benzofuran-2-carbonyl(pentyl)amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[2,3-dihydro-1-benzofuran-2-carbonyl(pentyl)amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 55478685) is ethyl 2-[2,3-dihydro-1-benzofuran-2-carbonyl(pentyl)amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[2,3-dihydro-1-benzofuran-2-carbonyl(pentyl)amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[2,3-dihydro-1-benzofuran-2-carbonyl(pentyl)amino]-4-methyl-1,3-thiazole-5-carboxylate is CCCCCN(C(=O)C1Cc2ccccc2O1)c1nc(C)c(C(=O)OCC)s1.
What is the InChIKey of ethyl 2-[2,3-dihydro-1-benzofuran-2-carbonyl(pentyl)amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is FQYDGDXVBJJBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-4-6-9-12-23(21-22-14(3)18(28-21)20(25)26-5-2)19(24)17-13-15-10-7-8-11-16(15)27-17/h7-8,10-11,17H,4-6,9,12-13H2,1-3H3.
What are the key properties of ethyl 2-[2,3-dihydro-1-benzofuran-2-carbonyl(pentyl)amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[2,3-dihydro-1-benzofuran-2-carbonyl(pentyl)amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 402.52 g/mol, XLogP of 4.16, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,3-dihydro-1-benzofuran-2-carbonyl(pentyl)amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 55478685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).