N-methyl-N-[(5-thiophen-3-yl-1H-pyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride

C16H23ClN4S — CID 120836456

IUPACN-methyl-N-[(5-thiophen-3-yl-1H-pyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride
SMILESCN(Cc1cn[nH]c1-c1ccsc1)C1CC2CCC(C1)N2.Cl
InChIInChI=1S/C16H22N4S.ClH/c1-20(15-6-13-2-3-14(7-15)18-13)9-12-8-17-19-16(12)11-4-5-21-10-11;/h4-5,8,10,13-15,18H,2-3,6-7,9H2,1H3,(H,17,19);1H
InChIKeyHPYTWOXMWZJRPC-UHFFFAOYSA-N
MW338.91 g/mol
LogP3.27
Rot. Bonds4

About N-methyl-N-[(5-thiophen-3-yl-1H-pyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride

N-methyl-N-[(5-thiophen-3-yl-1H-pyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride (PubChem CID 120836456) has the molecular formula C16H23ClN4S and a molecular weight of 338.91 g/mol. Its IUPAC name is N-methyl-N-[(5-thiophen-3-yl-1H-pyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride.

Molecular Properties

Compound NameN-methyl-N-[(5-thiophen-3-yl-1H-pyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride
PubChem CID120836456
Molecular FormulaC16H23ClN4S
Molecular Weight338.91 g/mol
Exact Mass338.13
IUPAC NameN-methyl-N-[(5-thiophen-3-yl-1H-pyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride
SMILESCN(Cc1cn[nH]c1-c1ccsc1)C1CC2CCC(C1)N2.Cl
InChIInChI=1S/C16H22N4S.ClH/c1-20(15-6-13-2-3-14(7-15)18-13)9-12-8-17-19-16(12)11-4-5-21-10-11;/h4-5,8,10,13-15,18H,2-3,6-7,9H2,1H3,(H,17,19);1H
InChIKeyHPYTWOXMWZJRPC-UHFFFAOYSA-N
XLogP3.27
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.91
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(5-thiophen-3-yl-1H-pyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride?
The IUPAC name of N-methyl-N-[(5-thiophen-3-yl-1H-pyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride (CID 120836456) is N-methyl-N-[(5-thiophen-3-yl-1H-pyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride.
What is the SMILES notation for N-methyl-N-[(5-thiophen-3-yl-1H-pyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride?
The canonical SMILES for N-methyl-N-[(5-thiophen-3-yl-1H-pyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride is CN(Cc1cn[nH]c1-c1ccsc1)C1CC2CCC(C1)N2.Cl.
What is the InChIKey of N-methyl-N-[(5-thiophen-3-yl-1H-pyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride?
The InChIKey is HPYTWOXMWZJRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S.ClH/c1-20(15-6-13-2-3-14(7-15)18-13)9-12-8-17-19-16(12)11-4-5-21-10-11;/h4-5,8,10,13-15,18H,2-3,6-7,9H2,1H3,(H,17,19);1H.
What are the key properties of N-methyl-N-[(5-thiophen-3-yl-1H-pyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride?
N-methyl-N-[(5-thiophen-3-yl-1H-pyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride has a molecular weight of 338.91 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(5-thiophen-3-yl-1H-pyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride is sourced from PubChem (CID 120836456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).