[2-(aminomethyl)pyrrolidin-1-yl]-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]methanone;hydrochloride

C16H24ClN3O3S — CID 119633721

IUPAC[2-(aminomethyl)pyrrolidin-1-yl]-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]methanone;hydrochloride
SMILESCc1cc(N2CCCS2(=O)=O)ccc1C(=O)N1CCCC1CN.Cl
InChIInChI=1S/C16H23N3O3S.ClH/c1-12-10-13(19-8-3-9-23(19,21)22)5-6-15(12)16(20)18-7-2-4-14(18)11-17;/h5-6,10,14H,2-4,7-9,11,17H2,1H3;1H
InChIKeyBWQZVNICAGSJIC-UHFFFAOYSA-N
MW373.91 g/mol
LogP1.52
Rot. Bonds3

About [2-(aminomethyl)pyrrolidin-1-yl]-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]methanone;hydrochloride

[2-(aminomethyl)pyrrolidin-1-yl]-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]methanone;hydrochloride (PubChem CID 119633721) has the molecular formula C16H24ClN3O3S and a molecular weight of 373.91 g/mol. Its IUPAC name is [2-(aminomethyl)pyrrolidin-1-yl]-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]methanone;hydrochloride.

Molecular Properties

Compound Name[2-(aminomethyl)pyrrolidin-1-yl]-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]methanone;hydrochloride
PubChem CID119633721
Molecular FormulaC16H24ClN3O3S
Molecular Weight373.91 g/mol
Exact Mass373.12
IUPAC Name[2-(aminomethyl)pyrrolidin-1-yl]-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]methanone;hydrochloride
SMILESCc1cc(N2CCCS2(=O)=O)ccc1C(=O)N1CCCC1CN.Cl
InChIInChI=1S/C16H23N3O3S.ClH/c1-12-10-13(19-8-3-9-23(19,21)22)5-6-15(12)16(20)18-7-2-4-14(18)11-17;/h5-6,10,14H,2-4,7-9,11,17H2,1H3;1H
InChIKeyBWQZVNICAGSJIC-UHFFFAOYSA-N
XLogP1.52
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.91
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(aminomethyl)pyrrolidin-1-yl]-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methanone;hydrochloride
CID 119633878
1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoyl]piperidine-4-carboxylic acid
CID 119349201
[2-(aminomethyl)pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone
CID 81483341
[2-(aminomethyl)azepan-1-yl]-(2,4-dimethylphenyl)methanone
CID 116639963
[2-(aminomethyl)piperidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride
CID 119469855
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]methanone
CID 120657274
[2-(aminomethyl)pyrrolidin-1-yl]-(4-methyl-1H-pyrrol-3-yl)methanone;hydrochloride
CID 119631123
[2-(aminomethyl)piperidin-1-yl]-(2-methylphenyl)methanone;hydrochloride
CID 119466148
[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-(2-fluoro-4-methylphenyl)methanone
CID 124517231
4-[2-(aminomethyl)pyrrolidin-1-yl]-2-methylbenzamide
CID 113284599
5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoic acid
CID 63653009
[2-(aminomethyl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methanone
CID 119633332

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]methanone;hydrochloride?
The IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]methanone;hydrochloride (CID 119633721) is [2-(aminomethyl)pyrrolidin-1-yl]-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]methanone;hydrochloride.
What is the SMILES notation for [2-(aminomethyl)pyrrolidin-1-yl]-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]methanone;hydrochloride?
The canonical SMILES for [2-(aminomethyl)pyrrolidin-1-yl]-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]methanone;hydrochloride is Cc1cc(N2CCCS2(=O)=O)ccc1C(=O)N1CCCC1CN.Cl.
What is the InChIKey of [2-(aminomethyl)pyrrolidin-1-yl]-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]methanone;hydrochloride?
The InChIKey is BWQZVNICAGSJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3S.ClH/c1-12-10-13(19-8-3-9-23(19,21)22)5-6-15(12)16(20)18-7-2-4-14(18)11-17;/h5-6,10,14H,2-4,7-9,11,17H2,1H3;1H.
What are the key properties of [2-(aminomethyl)pyrrolidin-1-yl]-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]methanone;hydrochloride?
[2-(aminomethyl)pyrrolidin-1-yl]-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]methanone;hydrochloride has a molecular weight of 373.91 g/mol, XLogP of 1.52, 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]-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]methanone;hydrochloride is sourced from PubChem (CID 119633721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).