methyl 2-[[(4-butoxybenzoyl)-propylamino]methyl]-1,3-thiazole-4-carboxylate

C20H26N2O4S — CID 3652757

IUPACmethyl 2-[[(4-butoxybenzoyl)-propylamino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCCCOc1ccc(C(=O)N(CCC)Cc2nc(C(=O)OC)cs2)cc1
InChIInChI=1S/C20H26N2O4S/c1-4-6-12-26-16-9-7-15(8-10-16)19(23)22(11-5-2)13-18-21-17(14-27-18)20(24)25-3/h7-10,14H,4-6,11-13H2,1-3H3
InChIKeyRWIAKCNUBJSTGP-UHFFFAOYSA-N
MW390.51 g/mol
LogP4.16
Rot. Bonds10

About methyl 2-[[(4-butoxybenzoyl)-propylamino]methyl]-1,3-thiazole-4-carboxylate

methyl 2-[[(4-butoxybenzoyl)-propylamino]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 3652757) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is methyl 2-[[(4-butoxybenzoyl)-propylamino]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(4-butoxybenzoyl)-propylamino]methyl]-1,3-thiazole-4-carboxylate
PubChem CID3652757
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC Namemethyl 2-[[(4-butoxybenzoyl)-propylamino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCCCOc1ccc(C(=O)N(CCC)Cc2nc(C(=O)OC)cs2)cc1
InChIInChI=1S/C20H26N2O4S/c1-4-6-12-26-16-9-7-15(8-10-16)19(23)22(11-5-2)13-18-21-17(14-27-18)20(24)25-3/h7-10,14H,4-6,11-13H2,1-3H3
InChIKeyRWIAKCNUBJSTGP-UHFFFAOYSA-N
XLogP4.16
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
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

methyl 2-[[(3,5-dichlorobenzoyl)-propylamino]methyl]-1,3-thiazole-4-carboxylate
CID 1197592
methyl 2-[[hexanoyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 5133058
methyl 2-[[ethylcarbamoyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 42766911
methyl 2-[[3-ethoxypropyl-(4-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3547839
methyl 2-[[naphthalene-1-carbonyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 42766734
methyl 2-[[tert-butyl-(4-butylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3347913
methyl 2-[[benzylcarbamoyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 811069
ethyl 2-[[(4-hexylbenzoyl)-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 42663835
2-[[(4-pentylbenzoyl)-propylamino]methyl]-N-propyl-1,3-thiazole-4-carboxamide
CID 3256571
ethyl 2-[[(4-bromobenzoyl)-pentylamino]methyl]-1,3-thiazole-4-carboxylate
CID 3300483
ethyl 2-[[naphthalene-2-carbonyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 7350511
methyl 2-[[cyclopropyl-(4-pentylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3992564

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(4-butoxybenzoyl)-propylamino]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[[(4-butoxybenzoyl)-propylamino]methyl]-1,3-thiazole-4-carboxylate (CID 3652757) is methyl 2-[[(4-butoxybenzoyl)-propylamino]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[(4-butoxybenzoyl)-propylamino]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[[(4-butoxybenzoyl)-propylamino]methyl]-1,3-thiazole-4-carboxylate is CCCCOc1ccc(C(=O)N(CCC)Cc2nc(C(=O)OC)cs2)cc1.
What is the InChIKey of methyl 2-[[(4-butoxybenzoyl)-propylamino]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is RWIAKCNUBJSTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S/c1-4-6-12-26-16-9-7-15(8-10-16)19(23)22(11-5-2)13-18-21-17(14-27-18)20(24)25-3/h7-10,14H,4-6,11-13H2,1-3H3.
What are the key properties of methyl 2-[[(4-butoxybenzoyl)-propylamino]methyl]-1,3-thiazole-4-carboxylate?
methyl 2-[[(4-butoxybenzoyl)-propylamino]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 390.51 g/mol, XLogP of 4.16, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(4-butoxybenzoyl)-propylamino]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 3652757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).