(3R)-3-[4-[5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane

C25H32N6S — CID 70979931

IUPAC(3R)-3-[4-[5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
SMILESCN1CCN(Cc2cccc(-c3ccc(-c4cn([C@H]5CN6CCC5CC6)nn4)s3)c2)CC1
InChIInChI=1S/C25H32N6S/c1-28-11-13-30(14-12-28)16-19-3-2-4-21(15-19)24-5-6-25(32-24)22-17-31(27-26-22)23-18-29-9-7-20(23)8-10-29/h2-6,15,17,20,23H,7-14,16,18H2,1H3/t23-/m0/s1
InChIKeyVMLNYXQPWGCFAK-QHCPKHFHSA-N
MW448.64 g/mol
LogP3.69
Rot. Bonds5

About (3R)-3-[4-[5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane

(3R)-3-[4-[5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane (PubChem CID 70979931) has the molecular formula C25H32N6S and a molecular weight of 448.64 g/mol. Its IUPAC name is (3R)-3-[4-[5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(3R)-3-[4-[5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
PubChem CID70979931
Molecular FormulaC25H32N6S
Molecular Weight448.64 g/mol
Exact Mass448.24
IUPAC Name(3R)-3-[4-[5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
SMILESCN1CCN(Cc2cccc(-c3ccc(-c4cn([C@H]5CN6CCC5CC6)nn4)s3)c2)CC1
InChIInChI=1S/C25H32N6S/c1-28-11-13-30(14-12-28)16-19-3-2-4-21(15-19)24-5-6-25(32-24)22-17-31(27-26-22)23-18-29-9-7-20(23)8-10-29/h2-6,15,17,20,23H,7-14,16,18H2,1H3/t23-/m0/s1
InChIKeyVMLNYXQPWGCFAK-QHCPKHFHSA-N
XLogP3.69
TPSA40.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.64
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane?
The IUPAC name of (3R)-3-[4-[5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane (CID 70979931) is (3R)-3-[4-[5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for (3R)-3-[4-[5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane?
The canonical SMILES for (3R)-3-[4-[5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane is CN1CCN(Cc2cccc(-c3ccc(-c4cn([C@H]5CN6CCC5CC6)nn4)s3)c2)CC1.
What is the InChIKey of (3R)-3-[4-[5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane?
The InChIKey is VMLNYXQPWGCFAK-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H32N6S/c1-28-11-13-30(14-12-28)16-19-3-2-4-21(15-19)24-5-6-25(32-24)22-17-31(27-26-22)23-18-29-9-7-20(23)8-10-29/h2-6,15,17,20,23H,7-14,16,18H2,1H3/t23-/m0/s1.
What are the key properties of (3R)-3-[4-[5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane?
(3R)-3-[4-[5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane has a molecular weight of 448.64 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-[5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 70979931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).