1-[1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperidin-3-yl]piperazin-2-one;hydrochloride

C19H25ClN4O2S — CID 126794872

IUPAC1-[1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperidin-3-yl]piperazin-2-one;hydrochloride
SMILESCl.O=C(c1cccn1Cc1cccs1)N1CCCC(N2CCNCC2=O)C1
InChIInChI=1S/C19H24N4O2S.ClH/c24-18-12-20-7-10-23(18)15-4-1-9-22(13-15)19(25)17-6-2-8-21(17)14-16-5-3-11-26-16;/h2-3,5-6,8,11,15,20H,1,4,7,9-10,12-14H2;1H
InChIKeyZBQJRADQPNXQNL-UHFFFAOYSA-N
MW408.96 g/mol
LogP2.06
Rot. Bonds4

About 1-[1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperidin-3-yl]piperazin-2-one;hydrochloride

1-[1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperidin-3-yl]piperazin-2-one;hydrochloride (PubChem CID 126794872) has the molecular formula C19H25ClN4O2S and a molecular weight of 408.96 g/mol. Its IUPAC name is 1-[1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperidin-3-yl]piperazin-2-one;hydrochloride.

Molecular Properties

Compound Name1-[1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperidin-3-yl]piperazin-2-one;hydrochloride
PubChem CID126794872
Molecular FormulaC19H25ClN4O2S
Molecular Weight408.96 g/mol
Exact Mass408.14
IUPAC Name1-[1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperidin-3-yl]piperazin-2-one;hydrochloride
SMILESCl.O=C(c1cccn1Cc1cccs1)N1CCCC(N2CCNCC2=O)C1
InChIInChI=1S/C19H24N4O2S.ClH/c24-18-12-20-7-10-23(18)15-4-1-9-22(13-15)19(25)17-6-2-8-21(17)14-16-5-3-11-26-16;/h2-3,5-6,8,11,15,20H,1,4,7,9-10,12-14H2;1H
InChIKeyZBQJRADQPNXQNL-UHFFFAOYSA-N
XLogP2.06
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.96
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone
CID 95589892
1-[1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperidin-4-yl]piperidin-2-one
CID 99818850
(3R)-1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]pyrrolidine-3-carboxylic acid
CID 124610662
(4-aminopiperidin-1-yl)-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone;hydrochloride
CID 119376847
2-[1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperidin-4-yl]acetic acid
CID 119178450
[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone
CID 126795760
[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone
CID 95293574
N-pyrrolidin-3-yl-1-(thiophen-2-ylmethyl)pyrrole-2-carboxamide;hydrochloride
CID 119454255
N-(2-oxopiperidin-3-yl)-1-(thiophen-2-ylmethyl)pyrrole-2-carboxamide
CID 71935632
N-cyclohexyl-N-methyl-4-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperazine-1-sulfonamide
CID 55940011
N-piperidin-4-yl-1-(thiophen-2-ylmethyl)pyrrole-2-carboxamide
CID 119390366
4-phenyl-1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperidine-4-carboxylic acid
CID 119168407

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperidin-3-yl]piperazin-2-one;hydrochloride?
The IUPAC name of 1-[1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperidin-3-yl]piperazin-2-one;hydrochloride (CID 126794872) is 1-[1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperidin-3-yl]piperazin-2-one;hydrochloride.
What is the SMILES notation for 1-[1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperidin-3-yl]piperazin-2-one;hydrochloride?
The canonical SMILES for 1-[1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperidin-3-yl]piperazin-2-one;hydrochloride is Cl.O=C(c1cccn1Cc1cccs1)N1CCCC(N2CCNCC2=O)C1.
What is the InChIKey of 1-[1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperidin-3-yl]piperazin-2-one;hydrochloride?
The InChIKey is ZBQJRADQPNXQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2S.ClH/c24-18-12-20-7-10-23(18)15-4-1-9-22(13-15)19(25)17-6-2-8-21(17)14-16-5-3-11-26-16;/h2-3,5-6,8,11,15,20H,1,4,7,9-10,12-14H2;1H.
What are the key properties of 1-[1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperidin-3-yl]piperazin-2-one;hydrochloride?
1-[1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperidin-3-yl]piperazin-2-one;hydrochloride has a molecular weight of 408.96 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperidin-3-yl]piperazin-2-one;hydrochloride is sourced from PubChem (CID 126794872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).