[5-(methoxymethyl)thiophen-2-yl]-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone

C23H31N3O2S — CID 24790534

IUPAC[5-(methoxymethyl)thiophen-2-yl]-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone
SMILESCOCc1ccc(C(=O)N2CCCC(N3CCN(c4ccccc4C)CC3)C2)s1
InChIInChI=1S/C23H31N3O2S/c1-18-6-3-4-8-21(18)25-14-12-24(13-15-25)19-7-5-11-26(16-19)23(27)22-10-9-20(29-22)17-28-2/h3-4,6,8-10,19H,5,7,11-17H2,1-2H3
InChIKeyDKXOWOYNHMQPST-UHFFFAOYSA-N
MW413.59 g/mol
LogP3.63
Rot. Bonds5

About [5-(methoxymethyl)thiophen-2-yl]-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone

[5-(methoxymethyl)thiophen-2-yl]-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone (PubChem CID 24790534) has the molecular formula C23H31N3O2S and a molecular weight of 413.59 g/mol. Its IUPAC name is [5-(methoxymethyl)thiophen-2-yl]-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-(methoxymethyl)thiophen-2-yl]-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone
PubChem CID24790534
Molecular FormulaC23H31N3O2S
Molecular Weight413.59 g/mol
Exact Mass413.21
IUPAC Name[5-(methoxymethyl)thiophen-2-yl]-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone
SMILESCOCc1ccc(C(=O)N2CCCC(N3CCN(c4ccccc4C)CC3)C2)s1
InChIInChI=1S/C23H31N3O2S/c1-18-6-3-4-8-21(18)25-14-12-24(13-15-25)19-7-5-11-26(16-19)23(27)22-10-9-20(29-22)17-28-2/h3-4,6,8-10,19H,5,7,11-17H2,1-2H3
InChIKeyDKXOWOYNHMQPST-UHFFFAOYSA-N
XLogP3.63
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(methoxymethyl)thiophen-2-yl]-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of [5-(methoxymethyl)thiophen-2-yl]-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone (CID 24790534) is [5-(methoxymethyl)thiophen-2-yl]-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [5-(methoxymethyl)thiophen-2-yl]-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for [5-(methoxymethyl)thiophen-2-yl]-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone is COCc1ccc(C(=O)N2CCCC(N3CCN(c4ccccc4C)CC3)C2)s1.
What is the InChIKey of [5-(methoxymethyl)thiophen-2-yl]-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone?
The InChIKey is DKXOWOYNHMQPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2S/c1-18-6-3-4-8-21(18)25-14-12-24(13-15-25)19-7-5-11-26(16-19)23(27)22-10-9-20(29-22)17-28-2/h3-4,6,8-10,19H,5,7,11-17H2,1-2H3.
What are the key properties of [5-(methoxymethyl)thiophen-2-yl]-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone?
[5-(methoxymethyl)thiophen-2-yl]-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone has a molecular weight of 413.59 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(methoxymethyl)thiophen-2-yl]-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 24790534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).