1-[2-(aminomethyl)pyrrolidin-1-yl]-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]ethanone;hydrochloride

C17H22ClN3O2S — CID 119634555

IUPAC1-[2-(aminomethyl)pyrrolidin-1-yl]-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]ethanone;hydrochloride
SMILESCl.NCC1CCCN1C(=O)CSCc1coc(-c2ccccc2)n1
InChIInChI=1S/C17H21N3O2S.ClH/c18-9-15-7-4-8-20(15)16(21)12-23-11-14-10-22-17(19-14)13-5-2-1-3-6-13;/h1-3,5-6,10,15H,4,7-9,11-12,18H2;1H
InChIKeyJCRIVHCBISXPIU-UHFFFAOYSA-N
MW367.90 g/mol
LogP2.95
Rot. Bonds6

About 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]ethanone;hydrochloride

1-[2-(aminomethyl)pyrrolidin-1-yl]-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]ethanone;hydrochloride (PubChem CID 119634555) has the molecular formula C17H22ClN3O2S and a molecular weight of 367.90 g/mol. Its IUPAC name is 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[2-(aminomethyl)pyrrolidin-1-yl]-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]ethanone;hydrochloride
PubChem CID119634555
Molecular FormulaC17H22ClN3O2S
Molecular Weight367.90 g/mol
Exact Mass367.11
IUPAC Name1-[2-(aminomethyl)pyrrolidin-1-yl]-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]ethanone;hydrochloride
SMILESCl.NCC1CCCN1C(=O)CSCc1coc(-c2ccccc2)n1
InChIInChI=1S/C17H21N3O2S.ClH/c18-9-15-7-4-8-20(15)16(21)12-23-11-14-10-22-17(19-14)13-5-2-1-3-6-13;/h1-3,5-6,10,15H,4,7-9,11-12,18H2;1H
InChIKeyJCRIVHCBISXPIU-UHFFFAOYSA-N
XLogP2.95
TPSA72.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.90
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]ethanone;hydrochloride with MolForge

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Related Compounds

1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone;dihydrochloride
CID 119632151
1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]ethanone
CID 124702286
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]ethanone;hydrochloride
CID 120819308
6-methyl-1-[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid
CID 122113994
2-[(2S)-1-[2-(2-phenyl-1,3-oxazol-4-yl)acetyl]piperidin-2-yl]acetamide
CID 95160386
[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-2-yl]methanamine;hydrochloride
CID 119916281
N-(2-aminoethyl)-N-(2-phenylethyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide;hydrochloride
CID 120886769
N-(4-hydroxycyclohexyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide
CID 110893981
N-(2-methylpiperidin-3-yl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide;hydrochloride
CID 120574731
[3-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-2-yl]methanamine;hydrochloride
CID 119926244
N-(2-methylpiperidin-4-yl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide
CID 120599461
(2S)-2-methyl-3-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]amino]propanoic acid
CID 97087268

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]ethanone;hydrochloride?
The IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]ethanone;hydrochloride (CID 119634555) is 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]ethanone;hydrochloride.
What is the SMILES notation for 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]ethanone;hydrochloride?
The canonical SMILES for 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]ethanone;hydrochloride is Cl.NCC1CCCN1C(=O)CSCc1coc(-c2ccccc2)n1.
What is the InChIKey of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]ethanone;hydrochloride?
The InChIKey is JCRIVHCBISXPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S.ClH/c18-9-15-7-4-8-20(15)16(21)12-23-11-14-10-22-17(19-14)13-5-2-1-3-6-13;/h1-3,5-6,10,15H,4,7-9,11-12,18H2;1H.
What are the key properties of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]ethanone;hydrochloride?
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]ethanone;hydrochloride has a molecular weight of 367.90 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]ethanone;hydrochloride is sourced from PubChem (CID 119634555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).