1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-4-(2,5-dichlorothiophen-3-yl)butan-1-one

C15H22Cl2N2OS — CID 124592375

IUPAC1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-4-(2,5-dichlorothiophen-3-yl)butan-1-one
SMILESC[C@H](N)[C@H]1CCCN(C(=O)CCCc2cc(Cl)sc2Cl)C1
InChIInChI=1S/C15H22Cl2N2OS/c1-10(18)12-5-3-7-19(9-12)14(20)6-2-4-11-8-13(16)21-15(11)17/h8,10,12H,2-7,9,18H2,1H3/t10-,12-/m0/s1
InChIKeyQIJMIDFRCWLTAA-JQWIXIFHSA-N
MW349.33 g/mol
LogP3.96
Rot. Bonds5

About 1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-4-(2,5-dichlorothiophen-3-yl)butan-1-one

1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-4-(2,5-dichlorothiophen-3-yl)butan-1-one (PubChem CID 124592375) has the molecular formula C15H22Cl2N2OS and a molecular weight of 349.33 g/mol. Its IUPAC name is 1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-4-(2,5-dichlorothiophen-3-yl)butan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-4-(2,5-dichlorothiophen-3-yl)butan-1-one
PubChem CID124592375
Molecular FormulaC15H22Cl2N2OS
Molecular Weight349.33 g/mol
Exact Mass348.08
IUPAC Name1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-4-(2,5-dichlorothiophen-3-yl)butan-1-one
SMILESC[C@H](N)[C@H]1CCCN(C(=O)CCCc2cc(Cl)sc2Cl)C1
InChIInChI=1S/C15H22Cl2N2OS/c1-10(18)12-5-3-7-19(9-12)14(20)6-2-4-11-8-13(16)21-15(11)17/h8,10,12H,2-7,9,18H2,1H3/t10-,12-/m0/s1
InChIKeyQIJMIDFRCWLTAA-JQWIXIFHSA-N
XLogP3.96
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.33
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-4-(2,5-dichlorothiophen-3-yl)butan-1-one with MolForge

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Related Compounds

1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-chlorophenyl)propan-1-one
CID 125146242
1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-bromo-5-chlorophenyl)propan-1-one
CID 125135434
1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(2-bromo-4-chlorophenyl)ethanone
CID 125147046
1-[3-(1-aminoethyl)piperidin-1-yl]-4-methoxybutan-1-one;hydrochloride
CID 119593481
1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 99849723
1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 99849724
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-1-one;hydrochloride
CID 119594372
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(3-methylphenyl)propan-1-one;hydrochloride
CID 119592777
1-[3-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one
CID 119593930
1-[3-(1-aminoethyl)piperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one
CID 119594107
[3-(1-aminoethyl)piperidin-1-yl]-(5-chlorothiophen-2-yl)methanone;hydrochloride
CID 119596426
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2-chloro-4-nitrophenyl)ethanone;hydrochloride
CID 119594740

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-4-(2,5-dichlorothiophen-3-yl)butan-1-one?
The IUPAC name of 1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-4-(2,5-dichlorothiophen-3-yl)butan-1-one (CID 124592375) is 1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-4-(2,5-dichlorothiophen-3-yl)butan-1-one.
What is the SMILES notation for 1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-4-(2,5-dichlorothiophen-3-yl)butan-1-one?
The canonical SMILES for 1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-4-(2,5-dichlorothiophen-3-yl)butan-1-one is C[C@H](N)[C@H]1CCCN(C(=O)CCCc2cc(Cl)sc2Cl)C1.
What is the InChIKey of 1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-4-(2,5-dichlorothiophen-3-yl)butan-1-one?
The InChIKey is QIJMIDFRCWLTAA-JQWIXIFHSA-N. The full InChI is InChI=1S/C15H22Cl2N2OS/c1-10(18)12-5-3-7-19(9-12)14(20)6-2-4-11-8-13(16)21-15(11)17/h8,10,12H,2-7,9,18H2,1H3/t10-,12-/m0/s1.
What are the key properties of 1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-4-(2,5-dichlorothiophen-3-yl)butan-1-one?
1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-4-(2,5-dichlorothiophen-3-yl)butan-1-one has a molecular weight of 349.33 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-4-(2,5-dichlorothiophen-3-yl)butan-1-one is sourced from PubChem (CID 124592375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).