[3-(pyrrolidin-3-ylmethyl)phenyl]-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone;hydrochloride

C21H26ClN3O2S — CID 171708776

IUPAC[3-(pyrrolidin-3-ylmethyl)phenyl]-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone;hydrochloride
SMILESCl.O=C(c1cccc(CC2CCNC2)c1)N1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C21H25N3O2S.ClH/c25-20(18-4-1-3-16(14-18)13-17-6-7-22-15-17)23-8-10-24(11-9-23)21(26)19-5-2-12-27-19;/h1-5,12,14,17,22H,6-11,13,15H2;1H
InChIKeyDSPMEWKNOQMKIP-UHFFFAOYSA-N
MW419.98 g/mol
LogP2.92
Rot. Bonds4

About [3-(pyrrolidin-3-ylmethyl)phenyl]-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone;hydrochloride

[3-(pyrrolidin-3-ylmethyl)phenyl]-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone;hydrochloride (PubChem CID 171708776) has the molecular formula C21H26ClN3O2S and a molecular weight of 419.98 g/mol. Its IUPAC name is [3-(pyrrolidin-3-ylmethyl)phenyl]-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[3-(pyrrolidin-3-ylmethyl)phenyl]-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone;hydrochloride
PubChem CID171708776
Molecular FormulaC21H26ClN3O2S
Molecular Weight419.98 g/mol
Exact Mass419.14
IUPAC Name[3-(pyrrolidin-3-ylmethyl)phenyl]-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone;hydrochloride
SMILESCl.O=C(c1cccc(CC2CCNC2)c1)N1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C21H25N3O2S.ClH/c25-20(18-4-1-3-16(14-18)13-17-6-7-22-15-17)23-8-10-24(11-9-23)21(26)19-5-2-12-27-19;/h1-5,12,14,17,22H,6-11,13,15H2;1H
InChIKeyDSPMEWKNOQMKIP-UHFFFAOYSA-N
XLogP2.92
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.98
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [3-(pyrrolidin-3-ylmethyl)phenyl]-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone;hydrochloride with MolForge

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Related Compounds

1-oxa-4,9-diazaspiro[5.5]undecan-4-yl-[3-(pyrrolidin-3-ylmethyl)phenyl]methanone;dihydrochloride
CID 171325750
(3-aminophenyl)-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone;hydrochloride
CID 119689053
(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-[3-(pyrrolidin-3-ylmethyl)phenyl]methanone;hydrochloride
CID 171710977
N-(pyrrolidin-3-ylmethyl)thiophene-2-carboxamide
CID 71645410
1-cyclopentyl-4-[3-(piperidin-4-ylmethyl)benzoyl]piperazin-2-one
CID 56893991
(3-benzylpyrrolidin-1-yl)-thiophen-2-ylmethanone
CID 110874320
[4-(azetidin-3-yl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 66203885
[4-(pyridin-3-ylmethyl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 136519932
[3-(1,2-thiazol-5-yl)phenyl]-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone
CID 53484622
ethane;piperazin-1-yl(thiophen-2-yl)methanone
CID 142187928
2-(4-benzylpiperidin-1-ium-1-yl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 8543374
[4-(aminomethyl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 28706738

Frequently Asked Questions

What is the IUPAC name of [3-(pyrrolidin-3-ylmethyl)phenyl]-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone;hydrochloride?
The IUPAC name of [3-(pyrrolidin-3-ylmethyl)phenyl]-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone;hydrochloride (CID 171708776) is [3-(pyrrolidin-3-ylmethyl)phenyl]-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone;hydrochloride.
What is the SMILES notation for [3-(pyrrolidin-3-ylmethyl)phenyl]-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone;hydrochloride?
The canonical SMILES for [3-(pyrrolidin-3-ylmethyl)phenyl]-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone;hydrochloride is Cl.O=C(c1cccc(CC2CCNC2)c1)N1CCN(C(=O)c2cccs2)CC1.
What is the InChIKey of [3-(pyrrolidin-3-ylmethyl)phenyl]-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone;hydrochloride?
The InChIKey is DSPMEWKNOQMKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S.ClH/c25-20(18-4-1-3-16(14-18)13-17-6-7-22-15-17)23-8-10-24(11-9-23)21(26)19-5-2-12-27-19;/h1-5,12,14,17,22H,6-11,13,15H2;1H.
What are the key properties of [3-(pyrrolidin-3-ylmethyl)phenyl]-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone;hydrochloride?
[3-(pyrrolidin-3-ylmethyl)phenyl]-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone;hydrochloride has a molecular weight of 419.98 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(pyrrolidin-3-ylmethyl)phenyl]-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 171708776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).