1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-tert-butylphenyl)sulfanylethanone

C19H30N2OS — CID 119594473

IUPAC1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-tert-butylphenyl)sulfanylethanone
SMILESCC(N)C1CCCN(C(=O)CSc2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C19H30N2OS/c1-14(20)15-6-5-11-21(12-15)18(22)13-23-17-9-7-16(8-10-17)19(2,3)4/h7-10,14-15H,5-6,11-13,20H2,1-4H3
InChIKeyXSCUNBVBMFFNRZ-UHFFFAOYSA-N
MW334.53 g/mol
LogP3.66
Rot. Bonds4

About 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-tert-butylphenyl)sulfanylethanone

1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-tert-butylphenyl)sulfanylethanone (PubChem CID 119594473) has the molecular formula C19H30N2OS and a molecular weight of 334.53 g/mol. Its IUPAC name is 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-tert-butylphenyl)sulfanylethanone.

Molecular Properties

Compound Name1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-tert-butylphenyl)sulfanylethanone
PubChem CID119594473
Molecular FormulaC19H30N2OS
Molecular Weight334.53 g/mol
Exact Mass334.21
IUPAC Name1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-tert-butylphenyl)sulfanylethanone
SMILESCC(N)C1CCCN(C(=O)CSc2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C19H30N2OS/c1-14(20)15-6-5-11-21(12-15)18(22)13-23-17-9-7-16(8-10-17)19(2,3)4/h7-10,14-15H,5-6,11-13,20H2,1-4H3
InChIKeyXSCUNBVBMFFNRZ-UHFFFAOYSA-N
XLogP3.66
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.53
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-ethoxyphenyl)sulfanylethanone;hydrochloride
CID 119594432
1-[3-(1-aminoethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride
CID 119593171
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-1-one;hydrochloride
CID 119594372
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone;hydrochloride
CID 119593816
2-(4-tert-butylphenyl)sulfanyl-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119561580
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one
CID 119593716
1-[3-(1-aminoethyl)piperidin-1-yl]-2-methyl-2-(4-methylphenyl)propan-1-one
CID 119593580
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(1,3-benzothiazol-2-ylsulfanyl)ethanone;hydrochloride
CID 119594939
(3S)-1-[2-(4-propan-2-ylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid
CID 119173833
2-amino-1-[3-(1-aminoethyl)piperidin-1-yl]-2-phenylpropan-1-one
CID 122080668
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-ethylphenyl)butan-1-one
CID 119593639
1-[3-(methylamino)piperidin-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 119487428

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-tert-butylphenyl)sulfanylethanone?
The IUPAC name of 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-tert-butylphenyl)sulfanylethanone (CID 119594473) is 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-tert-butylphenyl)sulfanylethanone.
What is the SMILES notation for 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-tert-butylphenyl)sulfanylethanone?
The canonical SMILES for 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-tert-butylphenyl)sulfanylethanone is CC(N)C1CCCN(C(=O)CSc2ccc(C(C)(C)C)cc2)C1.
What is the InChIKey of 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-tert-butylphenyl)sulfanylethanone?
The InChIKey is XSCUNBVBMFFNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2OS/c1-14(20)15-6-5-11-21(12-15)18(22)13-23-17-9-7-16(8-10-17)19(2,3)4/h7-10,14-15H,5-6,11-13,20H2,1-4H3.
What are the key properties of 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-tert-butylphenyl)sulfanylethanone?
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-tert-butylphenyl)sulfanylethanone has a molecular weight of 334.53 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-tert-butylphenyl)sulfanylethanone is sourced from PubChem (CID 119594473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).