2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride

C19H27ClN4O2S — CID 119394434

IUPAC2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride
SMILESCl.O=C(CSCc1coc(-c2ccccc2)n1)NCCCN1CCNCC1
InChIInChI=1S/C19H26N4O2S.ClH/c24-18(21-7-4-10-23-11-8-20-9-12-23)15-26-14-17-13-25-19(22-17)16-5-2-1-3-6-16;/h1-3,5-6,13,20H,4,7-12,14-15H2,(H,21,24);1H
InChIKeyPFSLQTXKEUFDKF-UHFFFAOYSA-N
MW410.97 g/mol
LogP2.41
Rot. Bonds9

About 2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride

2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride (PubChem CID 119394434) has the molecular formula C19H27ClN4O2S and a molecular weight of 410.97 g/mol. Its IUPAC name is 2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride
PubChem CID119394434
Molecular FormulaC19H27ClN4O2S
Molecular Weight410.97 g/mol
Exact Mass410.15
IUPAC Name2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride
SMILESCl.O=C(CSCc1coc(-c2ccccc2)n1)NCCCN1CCNCC1
InChIInChI=1S/C19H26N4O2S.ClH/c24-18(21-7-4-10-23-11-8-20-9-12-23)15-26-14-17-13-25-19(22-17)16-5-2-1-3-6-16;/h1-3,5-6,13,20H,4,7-12,14-15H2,(H,21,24);1H
InChIKeyPFSLQTXKEUFDKF-UHFFFAOYSA-N
XLogP2.41
TPSA70.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.97
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide
CID 119385455
(2S)-2-methyl-3-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]amino]propanoic acid
CID 97087268
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide
CID 87000763
N-(2-methylpiperidin-3-yl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide;hydrochloride
CID 120574731
N-(2-methylpiperidin-4-yl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide;hydrochloride
CID 120599460
2-[(3-chlorophenyl)methylsulfanyl]-N-(3-piperazin-1-ylpropyl)acetamide
CID 119391216
N-(4-hydroxycyclohexyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide
CID 110893981
N-(2-methylpiperidin-4-yl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide
CID 120599461
N-(4-tert-butylphenyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide
CID 55629856
2-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]amino]butanoic acid
CID 119223648
3-(5-phenyl-1,3-oxazol-2-yl)-N-(3-piperazin-1-ylpropyl)propanamide;dihydrochloride
CID 119391777
N-[2-(morpholin-4-ylmethyl)phenyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide
CID 55900598

Frequently Asked Questions

What is the IUPAC name of 2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride?
The IUPAC name of 2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride (CID 119394434) is 2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride.
What is the SMILES notation for 2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride?
The canonical SMILES for 2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride is Cl.O=C(CSCc1coc(-c2ccccc2)n1)NCCCN1CCNCC1.
What is the InChIKey of 2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride?
The InChIKey is PFSLQTXKEUFDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2S.ClH/c24-18(21-7-4-10-23-11-8-20-9-12-23)15-26-14-17-13-25-19(22-17)16-5-2-1-3-6-16;/h1-3,5-6,13,20H,4,7-12,14-15H2,(H,21,24);1H.
What are the key properties of 2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride?
2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride has a molecular weight of 410.97 g/mol, XLogP of 2.41, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride is sourced from PubChem (CID 119394434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).