2-(1,3-benzodioxol-5-ylamino)-N-(3-butoxypropyl)-1,3-thiazole-4-carboxamide

C18H23N3O4S — CID 84556190

IUPAC2-(1,3-benzodioxol-5-ylamino)-N-(3-butoxypropyl)-1,3-thiazole-4-carboxamide
SMILESCCCCOCCCNC(=O)c1csc(Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C18H23N3O4S/c1-2-3-8-23-9-4-7-19-17(22)14-11-26-18(21-14)20-13-5-6-15-16(10-13)25-12-24-15/h5-6,10-11H,2-4,7-9,12H2,1H3,(H,19,22)(H,20,21)
InChIKeyFXFQBMXVLJZYKS-UHFFFAOYSA-N
MW377.47 g/mol
LogP3.55
Rot. Bonds10

About 2-(1,3-benzodioxol-5-ylamino)-N-(3-butoxypropyl)-1,3-thiazole-4-carboxamide

2-(1,3-benzodioxol-5-ylamino)-N-(3-butoxypropyl)-1,3-thiazole-4-carboxamide (PubChem CID 84556190) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylamino)-N-(3-butoxypropyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylamino)-N-(3-butoxypropyl)-1,3-thiazole-4-carboxamide
PubChem CID84556190
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Name2-(1,3-benzodioxol-5-ylamino)-N-(3-butoxypropyl)-1,3-thiazole-4-carboxamide
SMILESCCCCOCCCNC(=O)c1csc(Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C18H23N3O4S/c1-2-3-8-23-9-4-7-19-17(22)14-11-26-18(21-14)20-13-5-6-15-16(10-13)25-12-24-15/h5-6,10-11H,2-4,7-9,12H2,1H3,(H,19,22)(H,20,21)
InChIKeyFXFQBMXVLJZYKS-UHFFFAOYSA-N
XLogP3.55
TPSA81.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N'-(1,3-benzodioxol-5-yl)-N-(3-butoxypropyl)oxamide
CID 108506623
N-butyl-2-(4-methylanilino)-1,3-thiazole-4-carboxamide
CID 3974707
2-(1,3-benzodioxol-5-ylamino)-6-methyl-N-pentylpyrimidine-4-carboxamide
CID 109333500
2-(1,3-benzodioxol-5-ylamino)-N-(1H-pyrazol-5-yl)-1,3-thiazole-4-carboxamide
CID 84555032
2-(1,3-benzodioxol-5-ylamino)-N-(2-hydroxy-5-methylphenyl)-1,3-thiazole-4-carboxamide
CID 84555006
2-(1,3-benzodioxol-5-ylamino)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1,3-thiazole-4-carboxamide
CID 84560461
ethyl 2-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]acetate
CID 84564759
[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 71818281
2-(1,3-benzodioxol-5-ylamino)-N-(4-sulfamoylphenyl)-1,3-thiazole-4-carboxamide
CID 84555005
6-(1,3-benzodioxol-5-ylamino)-N-propylpyridazine-3-carboxamide
CID 109109368
N-(1,3-benzodioxol-5-yl)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-thiazole-4-carboxamide
CID 90506218
2-(4-ethoxyanilino)-N-propyl-1,3-thiazole-4-carboxamide
CID 16954831

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-(3-butoxypropyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-(3-butoxypropyl)-1,3-thiazole-4-carboxamide (CID 84556190) is 2-(1,3-benzodioxol-5-ylamino)-N-(3-butoxypropyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylamino)-N-(3-butoxypropyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylamino)-N-(3-butoxypropyl)-1,3-thiazole-4-carboxamide is CCCCOCCCNC(=O)c1csc(Nc2ccc3c(c2)OCO3)n1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylamino)-N-(3-butoxypropyl)-1,3-thiazole-4-carboxamide?
The InChIKey is FXFQBMXVLJZYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-2-3-8-23-9-4-7-19-17(22)14-11-26-18(21-14)20-13-5-6-15-16(10-13)25-12-24-15/h5-6,10-11H,2-4,7-9,12H2,1H3,(H,19,22)(H,20,21).
What are the key properties of 2-(1,3-benzodioxol-5-ylamino)-N-(3-butoxypropyl)-1,3-thiazole-4-carboxamide?
2-(1,3-benzodioxol-5-ylamino)-N-(3-butoxypropyl)-1,3-thiazole-4-carboxamide has a molecular weight of 377.47 g/mol, XLogP of 3.55, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylamino)-N-(3-butoxypropyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 84556190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).