1-[2-(4-amino-3,3-dimethylpiperidine-1-carbonyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone;hydrochloride

C18H28ClN3O2S — CID 120818385

IUPAC1-[2-(4-amino-3,3-dimethylpiperidine-1-carbonyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone;hydrochloride
SMILESCC1(C)CN(C(=O)C2CCCN2C(=O)Cc2cccs2)CCC1N.Cl
InChIInChI=1S/C18H27N3O2S.ClH/c1-18(2)12-20(9-7-15(18)19)17(23)14-6-3-8-21(14)16(22)11-13-5-4-10-24-13;/h4-5,10,14-15H,3,6-9,11-12,19H2,1-2H3;1H
InChIKeySCFATMRCRXEZHA-UHFFFAOYSA-N
MW385.96 g/mol
LogP2.29
Rot. Bonds3

About 1-[2-(4-amino-3,3-dimethylpiperidine-1-carbonyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone;hydrochloride

1-[2-(4-amino-3,3-dimethylpiperidine-1-carbonyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone;hydrochloride (PubChem CID 120818385) has the molecular formula C18H28ClN3O2S and a molecular weight of 385.96 g/mol. Its IUPAC name is 1-[2-(4-amino-3,3-dimethylpiperidine-1-carbonyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone;hydrochloride.

Molecular Properties

Compound Name1-[2-(4-amino-3,3-dimethylpiperidine-1-carbonyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone;hydrochloride
PubChem CID120818385
Molecular FormulaC18H28ClN3O2S
Molecular Weight385.96 g/mol
Exact Mass385.16
IUPAC Name1-[2-(4-amino-3,3-dimethylpiperidine-1-carbonyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone;hydrochloride
SMILESCC1(C)CN(C(=O)C2CCCN2C(=O)Cc2cccs2)CCC1N.Cl
InChIInChI=1S/C18H27N3O2S.ClH/c1-18(2)12-20(9-7-15(18)19)17(23)14-6-3-8-21(14)16(22)11-13-5-4-10-24-13;/h4-5,10,14-15H,3,6-9,11-12,19H2,1-2H3;1H
InChIKeySCFATMRCRXEZHA-UHFFFAOYSA-N
XLogP2.29
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.96
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[2-(4-amino-3,3-dimethylpiperidine-1-carbonyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone;hydrochloride with MolForge

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Related Compounds

tert-butyl 4-[1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 55885976
1-(3-amino-2,2-dimethylpiperidin-1-yl)-2-thiophen-2-ylethanone
CID 115269326
N-[2-[ethyl(methyl)amino]-2-oxoethyl]-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide
CID 136532625
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 81483813
N-(1-adamantyl)-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide
CID 86839728
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone;hydrochloride
CID 119650884
1-[(3R)-3-aminopyrrolidin-1-yl]-2-thiophen-2-ylethanone;hydrochloride
CID 119411974
1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 39086648
(2S)-N-[(4-ethylphenyl)methyl]-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide
CID 124721737
3-methyl-1-(2-thiophen-2-ylacetyl)piperidine-2-carboxylic acid
CID 107069583
1-[2-(4-methylphenyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 50747412
N-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 120818482

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-amino-3,3-dimethylpiperidine-1-carbonyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone;hydrochloride?
The IUPAC name of 1-[2-(4-amino-3,3-dimethylpiperidine-1-carbonyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone;hydrochloride (CID 120818385) is 1-[2-(4-amino-3,3-dimethylpiperidine-1-carbonyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone;hydrochloride.
What is the SMILES notation for 1-[2-(4-amino-3,3-dimethylpiperidine-1-carbonyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone;hydrochloride?
The canonical SMILES for 1-[2-(4-amino-3,3-dimethylpiperidine-1-carbonyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone;hydrochloride is CC1(C)CN(C(=O)C2CCCN2C(=O)Cc2cccs2)CCC1N.Cl.
What is the InChIKey of 1-[2-(4-amino-3,3-dimethylpiperidine-1-carbonyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone;hydrochloride?
The InChIKey is SCFATMRCRXEZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2S.ClH/c1-18(2)12-20(9-7-15(18)19)17(23)14-6-3-8-21(14)16(22)11-13-5-4-10-24-13;/h4-5,10,14-15H,3,6-9,11-12,19H2,1-2H3;1H.
What are the key properties of 1-[2-(4-amino-3,3-dimethylpiperidine-1-carbonyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone;hydrochloride?
1-[2-(4-amino-3,3-dimethylpiperidine-1-carbonyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone;hydrochloride has a molecular weight of 385.96 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-amino-3,3-dimethylpiperidine-1-carbonyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone;hydrochloride is sourced from PubChem (CID 120818385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).