2-[2-[4-(ethylaminomethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide;hydrochloride

C17H29ClN4O3S — CID 119648218

IUPAC2-[2-[4-(ethylaminomethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide;hydrochloride
SMILESCCNCC1CCN(C(=O)CSC(C)C(=O)Nc2cc(C)on2)CC1.Cl
InChIInChI=1S/C17H28N4O3S.ClH/c1-4-18-10-14-5-7-21(8-6-14)16(22)11-25-13(3)17(23)19-15-9-12(2)24-20-15;/h9,13-14,18H,4-8,10-11H2,1-3H3,(H,19,20,23);1H
InChIKeyWLUBUXHWRPJOAN-UHFFFAOYSA-N
MW404.96 g/mol
LogP2.31
Rot. Bonds8

About 2-[2-[4-(ethylaminomethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide;hydrochloride

2-[2-[4-(ethylaminomethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide;hydrochloride (PubChem CID 119648218) has the molecular formula C17H29ClN4O3S and a molecular weight of 404.96 g/mol. Its IUPAC name is 2-[2-[4-(ethylaminomethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide;hydrochloride.

Molecular Properties

Compound Name2-[2-[4-(ethylaminomethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide;hydrochloride
PubChem CID119648218
Molecular FormulaC17H29ClN4O3S
Molecular Weight404.96 g/mol
Exact Mass404.16
IUPAC Name2-[2-[4-(ethylaminomethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide;hydrochloride
SMILESCCNCC1CCN(C(=O)CSC(C)C(=O)Nc2cc(C)on2)CC1.Cl
InChIInChI=1S/C17H28N4O3S.ClH/c1-4-18-10-14-5-7-21(8-6-14)16(22)11-25-13(3)17(23)19-15-9-12(2)24-20-15;/h9,13-14,18H,4-8,10-11H2,1-3H3,(H,19,20,23);1H
InChIKeyWLUBUXHWRPJOAN-UHFFFAOYSA-N
XLogP2.31
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.96
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]piperidine-4-carboxylic acid
CID 119349491
(2S)-2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 31468642
2-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide;hydrochloride
CID 120658376
ethyl N-[(3S)-1-[2-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]piperidin-3-yl]carbamate
CID 51951715
(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpropanamide
CID 9152457
2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 43002731
2-[2-[2-(ethylamino)ethylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 119509355
3-[4-(ethylaminomethyl)piperidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide;hydrochloride
CID 119927941
(2R)-2-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 9371844
2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 17408045
(2R)-2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 40714205
2-[2-(ethoxyamino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 47129265

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(ethylaminomethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide;hydrochloride?
The IUPAC name of 2-[2-[4-(ethylaminomethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide;hydrochloride (CID 119648218) is 2-[2-[4-(ethylaminomethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide;hydrochloride.
What is the SMILES notation for 2-[2-[4-(ethylaminomethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide;hydrochloride?
The canonical SMILES for 2-[2-[4-(ethylaminomethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide;hydrochloride is CCNCC1CCN(C(=O)CSC(C)C(=O)Nc2cc(C)on2)CC1.Cl.
What is the InChIKey of 2-[2-[4-(ethylaminomethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide;hydrochloride?
The InChIKey is WLUBUXHWRPJOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O3S.ClH/c1-4-18-10-14-5-7-21(8-6-14)16(22)11-25-13(3)17(23)19-15-9-12(2)24-20-15;/h9,13-14,18H,4-8,10-11H2,1-3H3,(H,19,20,23);1H.
What are the key properties of 2-[2-[4-(ethylaminomethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide;hydrochloride?
2-[2-[4-(ethylaminomethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide;hydrochloride has a molecular weight of 404.96 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(ethylaminomethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide;hydrochloride is sourced from PubChem (CID 119648218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).