3-[[3-[3-(methylamino)piperidine-1-carbonyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride

C17H22ClN3O3S — CID 119490977

IUPAC3-[[3-[3-(methylamino)piperidine-1-carbonyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride
SMILESCNC1CCCN(C(=O)c2cccc(CN3C(=O)CSC3=O)c2)C1.Cl
InChIInChI=1S/C17H21N3O3S.ClH/c1-18-14-6-3-7-19(10-14)16(22)13-5-2-4-12(8-13)9-20-15(21)11-24-17(20)23;/h2,4-5,8,14,18H,3,6-7,9-11H2,1H3;1H
InChIKeyUBXQAQNEYCDSDN-UHFFFAOYSA-N
MW383.90 g/mol
LogP2.13
Rot. Bonds4

About 3-[[3-[3-(methylamino)piperidine-1-carbonyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride

3-[[3-[3-(methylamino)piperidine-1-carbonyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride (PubChem CID 119490977) has the molecular formula C17H22ClN3O3S and a molecular weight of 383.90 g/mol. Its IUPAC name is 3-[[3-[3-(methylamino)piperidine-1-carbonyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride.

Molecular Properties

Compound Name3-[[3-[3-(methylamino)piperidine-1-carbonyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride
PubChem CID119490977
Molecular FormulaC17H22ClN3O3S
Molecular Weight383.90 g/mol
Exact Mass383.11
IUPAC Name3-[[3-[3-(methylamino)piperidine-1-carbonyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride
SMILESCNC1CCCN(C(=O)c2cccc(CN3C(=O)CSC3=O)c2)C1.Cl
InChIInChI=1S/C17H21N3O3S.ClH/c1-18-14-6-3-7-19(10-14)16(22)13-5-2-4-12(8-13)9-20-15(21)11-24-17(20)23;/h2,4-5,8,14,18H,3,6-7,9-11H2,1H3;1H
InChIKeyUBXQAQNEYCDSDN-UHFFFAOYSA-N
XLogP2.13
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.90
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

[3-(methylamino)piperidin-1-yl]-[3-(methylsulfonylmethyl)phenyl]methanone;hydrochloride
CID 119488373
[3-[(dimethylamino)methyl]phenyl]-[(3S)-3-(methylamino)piperidin-1-yl]methanone
CID 124575046
[3-(methylamino)piperidin-1-yl]-[3-(methylsulfonylmethyl)phenyl]methanone
CID 119488374
[(3S)-3-(methylamino)piperidin-1-yl]-(3-methylphenyl)methanone
CID 94475796
(3-bromophenyl)-[(3R)-3-(methylamino)piperidin-1-yl]methanone
CID 94475878
2-[[3-[4-(methylamino)piperidine-1-carbonyl]phenyl]methyl]isoindole-1,3-dione;hydrochloride
CID 119562797
N,N-dimethyl-3-[3-(methylamino)piperidine-1-carbonyl]benzamide
CID 119493833
[4-(aminomethyl)phenyl]-[(3S)-3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 171357957
N-[3-[3-(methylamino)piperidine-1-carbonyl]phenyl]benzenesulfonamide;hydrochloride
CID 119487809
[3-(methylaminomethyl)piperidin-1-yl]-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone;dihydrochloride
CID 119398103
N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-3-(propanoylamino)piperidine-1-carboxamide
CID 56566588
N,N-dimethyl-3-[3-(methylamino)piperidine-1-carbonyl]benzenesulfonamide;hydrochloride
CID 119492403

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[3-(methylamino)piperidine-1-carbonyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride?
The IUPAC name of 3-[[3-[3-(methylamino)piperidine-1-carbonyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride (CID 119490977) is 3-[[3-[3-(methylamino)piperidine-1-carbonyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride.
What is the SMILES notation for 3-[[3-[3-(methylamino)piperidine-1-carbonyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride?
The canonical SMILES for 3-[[3-[3-(methylamino)piperidine-1-carbonyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride is CNC1CCCN(C(=O)c2cccc(CN3C(=O)CSC3=O)c2)C1.Cl.
What is the InChIKey of 3-[[3-[3-(methylamino)piperidine-1-carbonyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride?
The InChIKey is UBXQAQNEYCDSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S.ClH/c1-18-14-6-3-7-19(10-14)16(22)13-5-2-4-12(8-13)9-20-15(21)11-24-17(20)23;/h2,4-5,8,14,18H,3,6-7,9-11H2,1H3;1H.
What are the key properties of 3-[[3-[3-(methylamino)piperidine-1-carbonyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride?
3-[[3-[3-(methylamino)piperidine-1-carbonyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride has a molecular weight of 383.90 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[3-(methylamino)piperidine-1-carbonyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride is sourced from PubChem (CID 119490977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).