ethyl 2-[[(2-methoxyphenyl)carbamoyl-pentylamino]methyl]-1,3-thiazole-4-carboxylate

C20H27N3O4S — CID 4001186

IUPACethyl 2-[[(2-methoxyphenyl)carbamoyl-pentylamino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCCCCN(Cc1nc(C(=O)OCC)cs1)C(=O)Nc1ccccc1OC
InChIInChI=1S/C20H27N3O4S/c1-4-6-9-12-23(13-18-21-16(14-28-18)19(24)27-5-2)20(25)22-15-10-7-8-11-17(15)26-3/h7-8,10-11,14H,4-6,9,12-13H2,1-3H3,(H,22,25)
InChIKeyBNXXPTNLVGKNTC-UHFFFAOYSA-N
MW405.52 g/mol
LogP4.55
Rot. Bonds10

About ethyl 2-[[(2-methoxyphenyl)carbamoyl-pentylamino]methyl]-1,3-thiazole-4-carboxylate

ethyl 2-[[(2-methoxyphenyl)carbamoyl-pentylamino]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 4001186) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is ethyl 2-[[(2-methoxyphenyl)carbamoyl-pentylamino]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(2-methoxyphenyl)carbamoyl-pentylamino]methyl]-1,3-thiazole-4-carboxylate
PubChem CID4001186
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC Nameethyl 2-[[(2-methoxyphenyl)carbamoyl-pentylamino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCCCCN(Cc1nc(C(=O)OCC)cs1)C(=O)Nc1ccccc1OC
InChIInChI=1S/C20H27N3O4S/c1-4-6-9-12-23(13-18-21-16(14-28-18)19(24)27-5-2)20(25)22-15-10-7-8-11-17(15)26-3/h7-8,10-11,14H,4-6,9,12-13H2,1-3H3,(H,22,25)
InChIKeyBNXXPTNLVGKNTC-UHFFFAOYSA-N
XLogP4.55
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.55
H-Bond Donors ≤ 51
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-[[pentyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 3897626
methyl 2-[[(2-methylphenyl)carbamoyl-pentylamino]methyl]-1,3-thiazole-4-carboxylate
CID 42766922
ethyl 2-[[(2-methylphenyl)carbamoyl-propylamino]methyl]-1,3-thiazole-4-carboxylate
CID 1198268
ethyl 2-[[(2,3-dichlorophenyl)carbamoyl-propylamino]methyl]-1,3-thiazole-4-carboxylate
CID 1198257
ethyl 2-[[(2-chlorobenzoyl)-pentylamino]methyl]-1,3-thiazole-4-carboxylate
CID 42768165
ethyl 2-[[pentanoyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4046242
ethyl 2-[[pentyl-(2-phenoxyacetyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4685995
methyl 2-[[naphthalen-1-ylcarbamoyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 1196447
methyl 2-[[(2-fluorophenyl)carbamoyl-propylamino]methyl]-1,3-thiazole-4-carboxylate
CID 3969919
methyl 2-[[ethylcarbamoyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 42766911
ethyl 2-[[(4-bromobenzoyl)-pentylamino]methyl]-1,3-thiazole-4-carboxylate
CID 3300483
ethyl 2-[[(3-bromobenzoyl)-pentylamino]methyl]-1,3-thiazole-4-carboxylate
CID 4539285

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2-methoxyphenyl)carbamoyl-pentylamino]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[(2-methoxyphenyl)carbamoyl-pentylamino]methyl]-1,3-thiazole-4-carboxylate (CID 4001186) is ethyl 2-[[(2-methoxyphenyl)carbamoyl-pentylamino]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[(2-methoxyphenyl)carbamoyl-pentylamino]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[(2-methoxyphenyl)carbamoyl-pentylamino]methyl]-1,3-thiazole-4-carboxylate is CCCCCN(Cc1nc(C(=O)OCC)cs1)C(=O)Nc1ccccc1OC.
What is the InChIKey of ethyl 2-[[(2-methoxyphenyl)carbamoyl-pentylamino]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is BNXXPTNLVGKNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4S/c1-4-6-9-12-23(13-18-21-16(14-28-18)19(24)27-5-2)20(25)22-15-10-7-8-11-17(15)26-3/h7-8,10-11,14H,4-6,9,12-13H2,1-3H3,(H,22,25).
What are the key properties of ethyl 2-[[(2-methoxyphenyl)carbamoyl-pentylamino]methyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[[(2-methoxyphenyl)carbamoyl-pentylamino]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 405.52 g/mol, XLogP of 4.55, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2-methoxyphenyl)carbamoyl-pentylamino]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 4001186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).