N-[3-(aminomethyl)pentan-3-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide

C18H23N3O3S — CID 119569947

IUPACN-[3-(aminomethyl)pentan-3-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide
SMILESCCC(CC)(CN)NC(=O)c1csc(-c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C18H23N3O3S/c1-3-18(4-2,11-19)21-16(22)13-10-25-17(20-13)12-5-6-14-15(9-12)24-8-7-23-14/h5-6,9-10H,3-4,7-8,11,19H2,1-2H3,(H,21,22)
InChIKeyHUOODOTXXQUEEW-UHFFFAOYSA-N
MW361.47 g/mol
LogP2.83
Rot. Bonds6

About N-[3-(aminomethyl)pentan-3-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide

N-[3-(aminomethyl)pentan-3-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide (PubChem CID 119569947) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is N-[3-(aminomethyl)pentan-3-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)pentan-3-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide
PubChem CID119569947
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC NameN-[3-(aminomethyl)pentan-3-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide
SMILESCCC(CC)(CN)NC(=O)c1csc(-c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C18H23N3O3S/c1-3-18(4-2,11-19)21-16(22)13-10-25-17(20-13)12-5-6-14-15(9-12)24-8-7-23-14/h5-6,9-10H,3-4,7-8,11,19H2,1-2H3,(H,21,22)
InChIKeyHUOODOTXXQUEEW-UHFFFAOYSA-N
XLogP2.83
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-(aminomethyl)pentan-3-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(aminomethyl)pentan-3-yl]-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxamide
CID 119570302
N-(2-amino-2-ethylbutyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide
CID 119641293
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(methylamino)ethyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119501589
N-[3-(aminomethyl)pentan-3-yl]-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carboxamide;hydrochloride
CID 119569852
N-[3-(aminomethyl)pentan-3-yl]-2-methyl-1,3-thiazole-4-carboxamide
CID 65198957
N-(4-aminocyclohexyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119476191
N-[3-(aminomethyl)pentan-3-yl]-2-(2-methylphenyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119571134
3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carbonyl]-methylamino]propanoic acid
CID 119362392
2-(1,3-benzodioxol-5-yl)-N-[(2S)-oxan-2-yl]oxy-1,3-thiazole-4-carboxamide
CID 95305807
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 120943497
N-[2-(aminomethyl)cyclohexyl]-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119610815
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119456827

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide (CID 119569947) is N-[3-(aminomethyl)pentan-3-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[3-(aminomethyl)pentan-3-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[3-(aminomethyl)pentan-3-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide is CCC(CC)(CN)NC(=O)c1csc(-c2ccc3c(c2)OCCO3)n1.
What is the InChIKey of N-[3-(aminomethyl)pentan-3-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is HUOODOTXXQUEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-3-18(4-2,11-19)21-16(22)13-10-25-17(20-13)12-5-6-14-15(9-12)24-8-7-23-14/h5-6,9-10H,3-4,7-8,11,19H2,1-2H3,(H,21,22).
What are the key properties of N-[3-(aminomethyl)pentan-3-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide?
N-[3-(aminomethyl)pentan-3-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 361.47 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)pentan-3-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 119569947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).