3-[(5-methylthiophen-2-yl)-piperazin-1-ylmethyl]quinoline

C19H21N3S — CID 3978003

IUPAC3-[(5-methylthiophen-2-yl)-piperazin-1-ylmethyl]quinoline
SMILESCc1ccc(C(c2cnc3ccccc3c2)N2CCNCC2)s1
InChIInChI=1S/C19H21N3S/c1-14-6-7-18(23-14)19(22-10-8-20-9-11-22)16-12-15-4-2-3-5-17(15)21-13-16/h2-7,12-13,19-20H,8-11H2,1H3
InChIKeyCIDJFFFNJIRUOG-UHFFFAOYSA-N
MW323.47 g/mol
LogP3.60
Rot. Bonds3

About 3-[(5-methylthiophen-2-yl)-piperazin-1-ylmethyl]quinoline

3-[(5-methylthiophen-2-yl)-piperazin-1-ylmethyl]quinoline (PubChem CID 3978003) has the molecular formula C19H21N3S and a molecular weight of 323.47 g/mol. Its IUPAC name is 3-[(5-methylthiophen-2-yl)-piperazin-1-ylmethyl]quinoline.

Molecular Properties

Compound Name3-[(5-methylthiophen-2-yl)-piperazin-1-ylmethyl]quinoline
PubChem CID3978003
Molecular FormulaC19H21N3S
Molecular Weight323.47 g/mol
Exact Mass323.15
IUPAC Name3-[(5-methylthiophen-2-yl)-piperazin-1-ylmethyl]quinoline
SMILESCc1ccc(C(c2cnc3ccccc3c2)N2CCNCC2)s1
InChIInChI=1S/C19H21N3S/c1-14-6-7-18(23-14)19(22-10-8-20-9-11-22)16-12-15-4-2-3-5-17(15)21-13-16/h2-7,12-13,19-20H,8-11H2,1H3
InChIKeyCIDJFFFNJIRUOG-UHFFFAOYSA-N
XLogP3.60
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.47
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(5-methyl-2-pyridinyl)-piperazin-1-ylmethyl]quinoline
CID 3580411
2-[(5-methylthiophen-2-yl)-piperazin-1-ylmethyl]quinoline
CID 5201718
3-[(2-bromophenyl)-piperazin-1-ylmethyl]quinoline
CID 3951791
3-[piperazin-1-yl(pyridin-3-yl)methyl]quinoline
CID 3563133
(5-methylthiophen-2-yl)-quinolin-3-ylmethanamine
CID 115798712
3-[(5-ethyl-2-pyridinyl)-piperazin-1-ylmethyl]quinoline
CID 4682251
3-[1,4-diazepan-1-yl-(3-methyl-4-pyridinyl)methyl]quinoline
CID 3704590
3-[(2,3-dimethoxyphenyl)-piperazin-1-ylmethyl]quinoline
CID 3831129
1-[(4-methylsulfanylphenyl)-(5-methylthiophen-2-yl)methyl]piperazine
CID 3347906
1-[(5-methylthiophen-2-yl)-naphthalen-1-ylmethyl]-1,4-diazepane
CID 3765993
3-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-piperazin-1-ylmethyl]quinoline
CID 3809399
3-[(5-bromo-2-ethoxyphenyl)-(1,4-diazepan-1-yl)methyl]quinoline
CID 3335936

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methylthiophen-2-yl)-piperazin-1-ylmethyl]quinoline?
The IUPAC name of 3-[(5-methylthiophen-2-yl)-piperazin-1-ylmethyl]quinoline (CID 3978003) is 3-[(5-methylthiophen-2-yl)-piperazin-1-ylmethyl]quinoline.
What is the SMILES notation for 3-[(5-methylthiophen-2-yl)-piperazin-1-ylmethyl]quinoline?
The canonical SMILES for 3-[(5-methylthiophen-2-yl)-piperazin-1-ylmethyl]quinoline is Cc1ccc(C(c2cnc3ccccc3c2)N2CCNCC2)s1.
What is the InChIKey of 3-[(5-methylthiophen-2-yl)-piperazin-1-ylmethyl]quinoline?
The InChIKey is CIDJFFFNJIRUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3S/c1-14-6-7-18(23-14)19(22-10-8-20-9-11-22)16-12-15-4-2-3-5-17(15)21-13-16/h2-7,12-13,19-20H,8-11H2,1H3.
What are the key properties of 3-[(5-methylthiophen-2-yl)-piperazin-1-ylmethyl]quinoline?
3-[(5-methylthiophen-2-yl)-piperazin-1-ylmethyl]quinoline has a molecular weight of 323.47 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methylthiophen-2-yl)-piperazin-1-ylmethyl]quinoline is sourced from PubChem (CID 3978003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).