2-(3-ethylsulfanylazepan-1-yl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone

C19H31N3OS2 — CID 86938987

IUPAC2-(3-ethylsulfanylazepan-1-yl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
SMILESCCSC1CCCCN(CC(=O)N2CCN(Cc3ccsc3)CC2)C1
InChIInChI=1S/C19H31N3OS2/c1-2-25-18-5-3-4-7-21(14-18)15-19(23)22-10-8-20(9-11-22)13-17-6-12-24-16-17/h6,12,16,18H,2-5,7-11,13-15H2,1H3
InChIKeyXXVMTTGHWWSDIC-UHFFFAOYSA-N
MW381.61 g/mol
LogP3.00
Rot. Bonds6

About 2-(3-ethylsulfanylazepan-1-yl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone

2-(3-ethylsulfanylazepan-1-yl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone (PubChem CID 86938987) has the molecular formula C19H31N3OS2 and a molecular weight of 381.61 g/mol. Its IUPAC name is 2-(3-ethylsulfanylazepan-1-yl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-ethylsulfanylazepan-1-yl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
PubChem CID86938987
Molecular FormulaC19H31N3OS2
Molecular Weight381.61 g/mol
Exact Mass381.19
IUPAC Name2-(3-ethylsulfanylazepan-1-yl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
SMILESCCSC1CCCCN(CC(=O)N2CCN(Cc3ccsc3)CC2)C1
InChIInChI=1S/C19H31N3OS2/c1-2-25-18-5-3-4-7-21(14-18)15-19(23)22-10-8-20(9-11-22)13-17-6-12-24-16-17/h6,12,16,18H,2-5,7-11,13-15H2,1H3
InChIKeyXXVMTTGHWWSDIC-UHFFFAOYSA-N
XLogP3.00
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.61
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(3-ethylsulfanylazepan-1-yl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone with MolForge

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Related Compounds

2-[(3S)-3-hydroxypiperidin-1-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 94382593
2-[4-(hydroxymethyl)piperidin-1-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 110899410
methyl 1-[2-[(3R)-3-ethylsulfanylazepan-1-yl]acetyl]piperidine-4-carboxylate
CID 95623030
2-[2-oxo-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethyl]sulfanylacetic acid
CID 104569508
2-(propan-2-ylamino)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 54869915
4-hydroxy-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]pentan-1-one
CID 79200562
1-(4-benzylpiperazin-1-yl)-2-(3-methylpiperidin-1-yl)ethanone
CID 109002007
ethyl 4-(thiophen-3-ylmethyl)piperazine-1-carboxylate
CID 30981151
[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 47030913
1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-2-(triazol-1-yl)ethanone
CID 127417304
2-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 86952141
2-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 86966576

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfanylazepan-1-yl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(3-ethylsulfanylazepan-1-yl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone (CID 86938987) is 2-(3-ethylsulfanylazepan-1-yl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3-ethylsulfanylazepan-1-yl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3-ethylsulfanylazepan-1-yl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone is CCSC1CCCCN(CC(=O)N2CCN(Cc3ccsc3)CC2)C1.
What is the InChIKey of 2-(3-ethylsulfanylazepan-1-yl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone?
The InChIKey is XXVMTTGHWWSDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3OS2/c1-2-25-18-5-3-4-7-21(14-18)15-19(23)22-10-8-20(9-11-22)13-17-6-12-24-16-17/h6,12,16,18H,2-5,7-11,13-15H2,1H3.
What are the key properties of 2-(3-ethylsulfanylazepan-1-yl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone?
2-(3-ethylsulfanylazepan-1-yl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone has a molecular weight of 381.61 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfanylazepan-1-yl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 86938987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).