1-(1,4-dioxan-2-yl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine;hydrochloride

C13H18ClN3O2S — CID 51086182

IUPAC1-(1,4-dioxan-2-yl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine;hydrochloride
SMILESCl.c1csc(-c2[nH]ncc2CNCC2COCCO2)c1
InChIInChI=1S/C13H17N3O2S.ClH/c1-2-12(19-5-1)13-10(7-15-16-13)6-14-8-11-9-17-3-4-18-11;/h1-2,5,7,11,14H,3-4,6,8-9H2,(H,15,16);1H
InChIKeyUYPDAJOLBHNYHA-UHFFFAOYSA-N
MW315.83 g/mol
LogP2.07
Rot. Bonds5

About 1-(1,4-dioxan-2-yl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine;hydrochloride

1-(1,4-dioxan-2-yl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine;hydrochloride (PubChem CID 51086182) has the molecular formula C13H18ClN3O2S and a molecular weight of 315.83 g/mol. Its IUPAC name is 1-(1,4-dioxan-2-yl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine;hydrochloride.

Molecular Properties

Compound Name1-(1,4-dioxan-2-yl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine;hydrochloride
PubChem CID51086182
Molecular FormulaC13H18ClN3O2S
Molecular Weight315.83 g/mol
Exact Mass315.08
IUPAC Name1-(1,4-dioxan-2-yl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine;hydrochloride
SMILESCl.c1csc(-c2[nH]ncc2CNCC2COCCO2)c1
InChIInChI=1S/C13H17N3O2S.ClH/c1-2-12(19-5-1)13-10(7-15-16-13)6-14-8-11-9-17-3-4-18-11;/h1-2,5,7,11,14H,3-4,6,8-9H2,(H,15,16);1H
InChIKeyUYPDAJOLBHNYHA-UHFFFAOYSA-N
XLogP2.07
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.83
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(1,4-dioxan-2-yl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine;hydrochloride with MolForge

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Related Compounds

N-[(4-methyloxan-4-yl)methyl]-1-(5-thiophen-2-yl-1H-pyrazol-4-yl)methanamine
CID 103743549
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N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]prop-2-en-1-amine
CID 43233175
1-[(3S)-1-cyclopropylpyrrolidin-3-yl]-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine
CID 38058413
N-[(1-methylcyclopropyl)methyl]-1-(5-thiophen-2-yl-1H-pyrazol-4-yl)methanamine
CID 103724288
1-(1-ethylpyrrolidin-2-yl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine
CID 43233239
3-fluoro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-1-amine
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1-(2-fluorophenyl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine
CID 43233210
1-(4-methyl-3-pyridinyl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine
CID 114954740
3,3-dimethyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]butan-1-amine
CID 47185945
1-(4-chlorophenyl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine
CID 43233196
1-(1,4-dioxan-2-yl)-N-(1,3-thiazol-2-ylmethyl)methanamine
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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxan-2-yl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine;hydrochloride?
The IUPAC name of 1-(1,4-dioxan-2-yl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine;hydrochloride (CID 51086182) is 1-(1,4-dioxan-2-yl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine;hydrochloride.
What is the SMILES notation for 1-(1,4-dioxan-2-yl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine;hydrochloride?
The canonical SMILES for 1-(1,4-dioxan-2-yl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine;hydrochloride is Cl.c1csc(-c2[nH]ncc2CNCC2COCCO2)c1.
What is the InChIKey of 1-(1,4-dioxan-2-yl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine;hydrochloride?
The InChIKey is UYPDAJOLBHNYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S.ClH/c1-2-12(19-5-1)13-10(7-15-16-13)6-14-8-11-9-17-3-4-18-11;/h1-2,5,7,11,14H,3-4,6,8-9H2,(H,15,16);1H.
What are the key properties of 1-(1,4-dioxan-2-yl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine;hydrochloride?
1-(1,4-dioxan-2-yl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine;hydrochloride has a molecular weight of 315.83 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxan-2-yl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine;hydrochloride is sourced from PubChem (CID 51086182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).