2-[2-(1,3-benzodioxol-5-yl)ethyl-(3-methoxypropanoyl)amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide

C23H27N5O5S — CID 90013452

IUPAC2-[2-(1,3-benzodioxol-5-yl)ethyl-(3-methoxypropanoyl)amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide
SMILESCOCCC(=O)N(CCc1ccc2c(c1)OCO2)c1ncc(C(=O)NCCCn2ccnc2)s1
InChIInChI=1S/C23H27N5O5S/c1-31-12-6-21(29)28(10-5-17-3-4-18-19(13-17)33-16-32-18)23-26-14-20(34-23)22(30)25-7-2-9-27-11-8-24-15-27/h3-4,8,11,13-15H,2,5-7,9-10,12,16H2,1H3,(H,25,30)
InChIKeyZEAUKIYLNNGCBG-UHFFFAOYSA-N
MW485.57 g/mol
LogP2.50
Rot. Bonds12

About 2-[2-(1,3-benzodioxol-5-yl)ethyl-(3-methoxypropanoyl)amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide

2-[2-(1,3-benzodioxol-5-yl)ethyl-(3-methoxypropanoyl)amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide (PubChem CID 90013452) has the molecular formula C23H27N5O5S and a molecular weight of 485.57 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yl)ethyl-(3-methoxypropanoyl)amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-yl)ethyl-(3-methoxypropanoyl)amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide
PubChem CID90013452
Molecular FormulaC23H27N5O5S
Molecular Weight485.57 g/mol
Exact Mass485.17
IUPAC Name2-[2-(1,3-benzodioxol-5-yl)ethyl-(3-methoxypropanoyl)amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide
SMILESCOCCC(=O)N(CCc1ccc2c(c1)OCO2)c1ncc(C(=O)NCCCn2ccnc2)s1
InChIInChI=1S/C23H27N5O5S/c1-31-12-6-21(29)28(10-5-17-3-4-18-19(13-17)33-16-32-18)23-26-14-20(34-23)22(30)25-7-2-9-27-11-8-24-15-27/h3-4,8,11,13-15H,2,5-7,9-10,12,16H2,1H3,(H,25,30)
InChIKeyZEAUKIYLNNGCBG-UHFFFAOYSA-N
XLogP2.50
TPSA107.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 5310146
N-(1,3-benzodioxol-5-ylmethyl)-6-(4-methoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 5310148
N-(Benzo[d][1,3]dioxol-5-ylmethyl)-3-(2,6-dimethylimidazo[2,1-b]thiazol-5-yl)-N-ethylacrylamide
CID 24656003
N-(1,3-benzodioxol-5-yl)-2-[3-[(4-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]-1,3-thiazole-5-carboxamide
CID 71447862
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(4-methylphenyl)imidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 118716434
US10336775, Example 43
CID 118911044
US10336775, Example 48
CID 118911047
US10336775, Example 59
CID 118911064
US10336775, Example 47
CID 118911066
2-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N,N-dimethyl-1,3-thiazole-5-carboxamide
CID 118911125
(R)-2-(4-(1-(benzordin,31dioxol-5-yl)ethyl)piperazin-1-yl)-N-methylthiazole-5-carboxamide and (S)-2-(4-(1-(benzordiri,31 dioxol-5-yl)ethyl)piperazin-1-yl)-N-methylthiazole-5-carboxamide
CID 118911126
US10336775, Example 65
CID 118911255

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)ethyl-(3-methoxypropanoyl)amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)ethyl-(3-methoxypropanoyl)amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide (CID 90013452) is 2-[2-(1,3-benzodioxol-5-yl)ethyl-(3-methoxypropanoyl)amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yl)ethyl-(3-methoxypropanoyl)amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yl)ethyl-(3-methoxypropanoyl)amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide is COCCC(=O)N(CCc1ccc2c(c1)OCO2)c1ncc(C(=O)NCCCn2ccnc2)s1.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yl)ethyl-(3-methoxypropanoyl)amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide?
The InChIKey is ZEAUKIYLNNGCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O5S/c1-31-12-6-21(29)28(10-5-17-3-4-18-19(13-17)33-16-32-18)23-26-14-20(34-23)22(30)25-7-2-9-27-11-8-24-15-27/h3-4,8,11,13-15H,2,5-7,9-10,12,16H2,1H3,(H,25,30).
What are the key properties of 2-[2-(1,3-benzodioxol-5-yl)ethyl-(3-methoxypropanoyl)amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide?
2-[2-(1,3-benzodioxol-5-yl)ethyl-(3-methoxypropanoyl)amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide has a molecular weight of 485.57 g/mol, XLogP of 2.50, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-yl)ethyl-(3-methoxypropanoyl)amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 90013452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).