4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexan-1-amine;trihydrochloride

C19H31Cl3N4S — CID 67125798

IUPAC4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexan-1-amine;trihydrochloride
SMILESCl.Cl.Cl.NC1CCC(CCN2CCN(c3nccc4sccc34)CC2)CC1
InChIInChI=1S/C19H28N4S.3ClH/c20-16-3-1-15(2-4-16)6-9-22-10-12-23(13-11-22)19-17-7-14-24-18(17)5-8-21-19;;;/h5,7-8,14-16H,1-4,6,9-13,20H2;3*1H
InChIKeyGSVCGVVWZMJASC-UHFFFAOYSA-N
MW453.91 g/mol
LogP4.59
Rot. Bonds4

About 4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexan-1-amine;trihydrochloride

4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexan-1-amine;trihydrochloride (PubChem CID 67125798) has the molecular formula C19H31Cl3N4S and a molecular weight of 453.91 g/mol. Its IUPAC name is 4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexan-1-amine;trihydrochloride.

Molecular Properties

Compound Name4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexan-1-amine;trihydrochloride
PubChem CID67125798
Molecular FormulaC19H31Cl3N4S
Molecular Weight453.91 g/mol
Exact Mass452.13
IUPAC Name4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexan-1-amine;trihydrochloride
SMILESCl.Cl.Cl.NC1CCC(CCN2CCN(c3nccc4sccc34)CC2)CC1
InChIInChI=1S/C19H28N4S.3ClH/c20-16-3-1-15(2-4-16)6-9-22-10-12-23(13-11-22)19-17-7-14-24-18(17)5-8-21-19;;;/h5,7-8,14-16H,1-4,6,9-13,20H2;3*1H
InChIKeyGSVCGVVWZMJASC-UHFFFAOYSA-N
XLogP4.59
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.91
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexan-1-amine;trihydrochloride?
The IUPAC name of 4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexan-1-amine;trihydrochloride (CID 67125798) is 4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexan-1-amine;trihydrochloride.
What is the SMILES notation for 4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexan-1-amine;trihydrochloride?
The canonical SMILES for 4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexan-1-amine;trihydrochloride is Cl.Cl.Cl.NC1CCC(CCN2CCN(c3nccc4sccc34)CC2)CC1.
What is the InChIKey of 4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexan-1-amine;trihydrochloride?
The InChIKey is GSVCGVVWZMJASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4S.3ClH/c20-16-3-1-15(2-4-16)6-9-22-10-12-23(13-11-22)19-17-7-14-24-18(17)5-8-21-19;;;/h5,7-8,14-16H,1-4,6,9-13,20H2;3*1H.
What are the key properties of 4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexan-1-amine;trihydrochloride?
4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexan-1-amine;trihydrochloride has a molecular weight of 453.91 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexan-1-amine;trihydrochloride is sourced from PubChem (CID 67125798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).