[2-(aminomethyl)pyrrolidin-1-yl]-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methanone;hydrochloride

C15H22ClN3O3S — CID 119633878

IUPAC[2-(aminomethyl)pyrrolidin-1-yl]-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methanone;hydrochloride
SMILESCl.NCC1CCCN1C(=O)c1cccc(N2CCCS2(=O)=O)c1
InChIInChI=1S/C15H21N3O3S.ClH/c16-11-14-6-2-7-17(14)15(19)12-4-1-5-13(10-12)18-8-3-9-22(18,20)21;/h1,4-5,10,14H,2-3,6-9,11,16H2;1H
InChIKeyMNOQOOGFMKEPPL-UHFFFAOYSA-N
MW359.88 g/mol
LogP1.21
Rot. Bonds3

About [2-(aminomethyl)pyrrolidin-1-yl]-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methanone;hydrochloride

[2-(aminomethyl)pyrrolidin-1-yl]-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methanone;hydrochloride (PubChem CID 119633878) has the molecular formula C15H22ClN3O3S and a molecular weight of 359.88 g/mol. Its IUPAC name is [2-(aminomethyl)pyrrolidin-1-yl]-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name[2-(aminomethyl)pyrrolidin-1-yl]-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methanone;hydrochloride
PubChem CID119633878
Molecular FormulaC15H22ClN3O3S
Molecular Weight359.88 g/mol
Exact Mass359.11
IUPAC Name[2-(aminomethyl)pyrrolidin-1-yl]-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methanone;hydrochloride
SMILESCl.NCC1CCCN1C(=O)c1cccc(N2CCCS2(=O)=O)c1
InChIInChI=1S/C15H21N3O3S.ClH/c16-11-14-6-2-7-17(14)15(19)12-4-1-5-13(10-12)18-8-3-9-22(18,20)21;/h1,4-5,10,14H,2-3,6-9,11,16H2;1H
InChIKeyMNOQOOGFMKEPPL-UHFFFAOYSA-N
XLogP1.21
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.88
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 119633721
[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methanone
CID 51473315
[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-(2-phenylpyrrolidin-1-yl)methanone
CID 51319088
3-[2-(aminomethyl)piperidine-1-carbonyl]benzamide;hydrochloride
CID 119468634
[4-(1-aminoethyl)piperidin-1-yl]-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methanone
CID 119520117
N-(2-aminoethyl)-1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]piperidine-3-carboxamide;hydrochloride
CID 119481760
[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 41296431
[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119398113
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-phenylmethanone
CID 28706917
(4-cyclopentylpiperazin-1-yl)-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methanone
CID 128926995
1-[3-(1,1-dioxothiazinan-2-yl)benzoyl]piperidine-4-carboxamide
CID 7686132
[2-(aminomethyl)pyrrolidin-1-yl]-(3-methoxyphenyl)methanone;hydrochloride
CID 119634499

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methanone;hydrochloride?
The IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methanone;hydrochloride (CID 119633878) is [2-(aminomethyl)pyrrolidin-1-yl]-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methanone;hydrochloride.
What is the SMILES notation for [2-(aminomethyl)pyrrolidin-1-yl]-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methanone;hydrochloride?
The canonical SMILES for [2-(aminomethyl)pyrrolidin-1-yl]-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methanone;hydrochloride is Cl.NCC1CCCN1C(=O)c1cccc(N2CCCS2(=O)=O)c1.
What is the InChIKey of [2-(aminomethyl)pyrrolidin-1-yl]-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methanone;hydrochloride?
The InChIKey is MNOQOOGFMKEPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3S.ClH/c16-11-14-6-2-7-17(14)15(19)12-4-1-5-13(10-12)18-8-3-9-22(18,20)21;/h1,4-5,10,14H,2-3,6-9,11,16H2;1H.
What are the key properties of [2-(aminomethyl)pyrrolidin-1-yl]-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methanone;hydrochloride?
[2-(aminomethyl)pyrrolidin-1-yl]-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methanone;hydrochloride has a molecular weight of 359.88 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)pyrrolidin-1-yl]-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methanone;hydrochloride is sourced from PubChem (CID 119633878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).