methyl 2-[[(3,5-dimethoxyphenyl)carbamoyl-(3-ethoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate

C20H27N3O6S — CID 5210625

IUPACmethyl 2-[[(3,5-dimethoxyphenyl)carbamoyl-(3-ethoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOCCCN(Cc1nc(C(=O)OC)cs1)C(=O)Nc1cc(OC)cc(OC)c1
InChIInChI=1S/C20H27N3O6S/c1-5-29-8-6-7-23(12-18-22-17(13-30-18)19(24)28-4)20(25)21-14-9-15(26-2)11-16(10-14)27-3/h9-11,13H,5-8,12H2,1-4H3,(H,21,25)
InChIKeyDNPNELWZZRQGTE-UHFFFAOYSA-N
MW437.52 g/mol
LogP3.41
Rot. Bonds11

About methyl 2-[[(3,5-dimethoxyphenyl)carbamoyl-(3-ethoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate

methyl 2-[[(3,5-dimethoxyphenyl)carbamoyl-(3-ethoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 5210625) has the molecular formula C20H27N3O6S and a molecular weight of 437.52 g/mol. Its IUPAC name is methyl 2-[[(3,5-dimethoxyphenyl)carbamoyl-(3-ethoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(3,5-dimethoxyphenyl)carbamoyl-(3-ethoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
PubChem CID5210625
Molecular FormulaC20H27N3O6S
Molecular Weight437.52 g/mol
Exact Mass437.16
IUPAC Namemethyl 2-[[(3,5-dimethoxyphenyl)carbamoyl-(3-ethoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOCCCN(Cc1nc(C(=O)OC)cs1)C(=O)Nc1cc(OC)cc(OC)c1
InChIInChI=1S/C20H27N3O6S/c1-5-29-8-6-7-23(12-18-22-17(13-30-18)19(24)28-4)20(25)21-14-9-15(26-2)11-16(10-14)27-3/h9-11,13H,5-8,12H2,1-4H3,(H,21,25)
InChIKeyDNPNELWZZRQGTE-UHFFFAOYSA-N
XLogP3.41
TPSA99.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[3-ethoxypropyl(phenylcarbamoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3645749
methyl 2-[[(2,6-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 5211368
ethyl 2-[[3-ethoxypropyl-[(4-nitrophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 5219779
methyl 2-[[3-ethoxypropyl(naphthalene-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3291372
methyl 2-[[(2-chloro-2-phenylacetyl)-(3-ethoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4575202
methyl 2-[[(3-chloro-4-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4995261
methyl 2-[[3-ethoxypropyl-(4-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3547839
methyl 2-[[(2,6-dimethoxybenzoyl)-(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3994386
methyl 2-[[(2-ethoxy-2-oxoethyl)carbamoyl-(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4687143
methyl 2-[[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3920263
methyl 2-[[ethylcarbamoyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 42766911
ethyl 2-[[(4-cyanophenyl)carbamoyl-(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 42767631

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3,5-dimethoxyphenyl)carbamoyl-(3-ethoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[[(3,5-dimethoxyphenyl)carbamoyl-(3-ethoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate (CID 5210625) is methyl 2-[[(3,5-dimethoxyphenyl)carbamoyl-(3-ethoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[(3,5-dimethoxyphenyl)carbamoyl-(3-ethoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[[(3,5-dimethoxyphenyl)carbamoyl-(3-ethoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate is CCOCCCN(Cc1nc(C(=O)OC)cs1)C(=O)Nc1cc(OC)cc(OC)c1.
What is the InChIKey of methyl 2-[[(3,5-dimethoxyphenyl)carbamoyl-(3-ethoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is DNPNELWZZRQGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O6S/c1-5-29-8-6-7-23(12-18-22-17(13-30-18)19(24)28-4)20(25)21-14-9-15(26-2)11-16(10-14)27-3/h9-11,13H,5-8,12H2,1-4H3,(H,21,25).
What are the key properties of methyl 2-[[(3,5-dimethoxyphenyl)carbamoyl-(3-ethoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate?
methyl 2-[[(3,5-dimethoxyphenyl)carbamoyl-(3-ethoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 437.52 g/mol, XLogP of 3.41, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3,5-dimethoxyphenyl)carbamoyl-(3-ethoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 5210625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).