N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-3-pyrrolidin-1-ylpropan-1-amine

C18H23N3O2S — CID 119114170

IUPACN-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-3-pyrrolidin-1-ylpropan-1-amine
SMILESc1cc2c(cc1-c1nc(CNCCCN3CCCC3)cs1)OCO2
InChIInChI=1S/C18H23N3O2S/c1-2-8-21(7-1)9-3-6-19-11-15-12-24-18(20-15)14-4-5-16-17(10-14)23-13-22-16/h4-5,10,12,19H,1-3,6-9,11,13H2
InChIKeyXBHAIURWSYCKCW-UHFFFAOYSA-N
MW345.47 g/mol
LogP3.11
Rot. Bonds7

About N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-3-pyrrolidin-1-ylpropan-1-amine

N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-3-pyrrolidin-1-ylpropan-1-amine (PubChem CID 119114170) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-3-pyrrolidin-1-ylpropan-1-amine.

Molecular Properties

Compound NameN-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-3-pyrrolidin-1-ylpropan-1-amine
PubChem CID119114170
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC NameN-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-3-pyrrolidin-1-ylpropan-1-amine
SMILESc1cc2c(cc1-c1nc(CNCCCN3CCCC3)cs1)OCO2
InChIInChI=1S/C18H23N3O2S/c1-2-8-21(7-1)9-3-6-19-11-15-12-24-18(20-15)14-4-5-16-17(10-14)23-13-22-16/h4-5,10,12,19H,1-3,6-9,11,13H2
InChIKeyXBHAIURWSYCKCW-UHFFFAOYSA-N
XLogP3.11
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.11
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

1-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-methylmethanamine
CID 61280300
N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine
CID 119114186
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-(3-piperazin-1-ylpropyl)acetamide;dihydrochloride
CID 119394025
1-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-2-methylpropan-2-ol
CID 119128590
N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanamine
CID 119125392
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-(2-piperazin-1-ylethyl)acetamide
CID 119448635
1-(1,3-benzodioxol-5-yl)-N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]cyclopropan-1-amine
CID 167870971
2-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-1-(4-methylphenyl)ethanol
CID 119114249
N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-1-(2-methylpropyl)piperidin-4-amine
CID 119114196
4-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-2-(1,3-benzodioxol-5-yl)-1,3-thiazole
CID 154741223
1-[3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylamino]propyl]piperidin-4-ol
CID 110906485
N'-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-1-(furan-2-yl)-N,N-dimethylethane-1,2-diamine
CID 119114148

Frequently Asked Questions

What is the IUPAC name of N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-3-pyrrolidin-1-ylpropan-1-amine?
The IUPAC name of N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-3-pyrrolidin-1-ylpropan-1-amine (CID 119114170) is N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-3-pyrrolidin-1-ylpropan-1-amine.
What is the SMILES notation for N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-3-pyrrolidin-1-ylpropan-1-amine?
The canonical SMILES for N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-3-pyrrolidin-1-ylpropan-1-amine is c1cc2c(cc1-c1nc(CNCCCN3CCCC3)cs1)OCO2.
What is the InChIKey of N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-3-pyrrolidin-1-ylpropan-1-amine?
The InChIKey is XBHAIURWSYCKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-2-8-21(7-1)9-3-6-19-11-15-12-24-18(20-15)14-4-5-16-17(10-14)23-13-22-16/h4-5,10,12,19H,1-3,6-9,11,13H2.
What are the key properties of N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-3-pyrrolidin-1-ylpropan-1-amine?
N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-3-pyrrolidin-1-ylpropan-1-amine has a molecular weight of 345.47 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-3-pyrrolidin-1-ylpropan-1-amine is sourced from PubChem (CID 119114170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).