2-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide;hydrochloride

C14H23ClN4O3S — CID 120807684

IUPAC2-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide;hydrochloride
SMILESCc1cc(NC(=O)CSCC(=O)N2CCC(C)(CN)C2)no1.Cl
InChIInChI=1S/C14H22N4O3S.ClH/c1-10-5-11(17-21-10)16-12(19)6-22-7-13(20)18-4-3-14(2,8-15)9-18;/h5H,3-4,6-9,15H2,1-2H3,(H,16,17,19);1H
InChIKeyXBVWOCAOBSEAHC-UHFFFAOYSA-N
MW362.88 g/mol
LogP1.27
Rot. Bonds6

About 2-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide;hydrochloride

2-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide;hydrochloride (PubChem CID 120807684) has the molecular formula C14H23ClN4O3S and a molecular weight of 362.88 g/mol. Its IUPAC name is 2-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide;hydrochloride
PubChem CID120807684
Molecular FormulaC14H23ClN4O3S
Molecular Weight362.88 g/mol
Exact Mass362.12
IUPAC Name2-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide;hydrochloride
SMILESCc1cc(NC(=O)CSCC(=O)N2CCC(C)(CN)C2)no1.Cl
InChIInChI=1S/C14H22N4O3S.ClH/c1-10-5-11(17-21-10)16-12(19)6-22-7-13(20)18-4-3-14(2,8-15)9-18;/h5H,3-4,6-9,15H2,1-2H3,(H,16,17,19);1H
InChIKeyXBVWOCAOBSEAHC-UHFFFAOYSA-N
XLogP1.27
TPSA101.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.88
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide;hydrochloride
CID 120773332
2-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 119381694
N-(5-methyl-1,2-oxazol-3-yl)-2-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]sulfanylacetamide
CID 9255143
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
CID 120810361
N-(5-methyl-1,2-oxazol-3-yl)-2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylacetamide
CID 24979159
2-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]acetic acid
CID 119171544
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone
CID 120805665
1-[[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120543650
ethyl (2R)-1-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]piperidine-2-carboxylate
CID 52539403
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 51147442
(2S)-2-amino-3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 93031229
2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-N-pyridin-4-ylacetamide
CID 32921547

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide;hydrochloride?
The IUPAC name of 2-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide;hydrochloride (CID 120807684) is 2-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide;hydrochloride.
What is the SMILES notation for 2-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide;hydrochloride?
The canonical SMILES for 2-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide;hydrochloride is Cc1cc(NC(=O)CSCC(=O)N2CCC(C)(CN)C2)no1.Cl.
What is the InChIKey of 2-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide;hydrochloride?
The InChIKey is XBVWOCAOBSEAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3S.ClH/c1-10-5-11(17-21-10)16-12(19)6-22-7-13(20)18-4-3-14(2,8-15)9-18;/h5H,3-4,6-9,15H2,1-2H3,(H,16,17,19);1H.
What are the key properties of 2-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide;hydrochloride?
2-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide;hydrochloride has a molecular weight of 362.88 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide;hydrochloride is sourced from PubChem (CID 120807684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).