2-[4-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-N-prop-2-enylacetamide

C19H26N4O5S — CID 55607727

IUPAC2-[4-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CN1CCN(C(=O)CSCc2ccc(OC)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C19H26N4O5S/c1-3-6-20-18(24)12-21-7-9-22(10-8-21)19(25)14-29-13-15-4-5-17(28-2)16(11-15)23(26)27/h3-5,11H,1,6-10,12-14H2,2H3,(H,20,24)
InChIKeyVSHIBQSSLHHNDQ-UHFFFAOYSA-N
MW422.51 g/mol
LogP1.28
Rot. Bonds10

About 2-[4-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-N-prop-2-enylacetamide

2-[4-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-N-prop-2-enylacetamide (PubChem CID 55607727) has the molecular formula C19H26N4O5S and a molecular weight of 422.51 g/mol. Its IUPAC name is 2-[4-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[4-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-N-prop-2-enylacetamide
PubChem CID55607727
Molecular FormulaC19H26N4O5S
Molecular Weight422.51 g/mol
Exact Mass422.16
IUPAC Name2-[4-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CN1CCN(C(=O)CSCc2ccc(OC)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C19H26N4O5S/c1-3-6-20-18(24)12-21-7-9-22(10-8-21)19(25)14-29-13-15-4-5-17(28-2)16(11-15)23(26)27/h3-5,11H,1,6-10,12-14H2,2H3,(H,20,24)
InChIKeyVSHIBQSSLHHNDQ-UHFFFAOYSA-N
XLogP1.28
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]ethanone
CID 55605371
1-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122118629
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
CID 119394987
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-phenyl-N-prop-2-enylacetamide
CID 55608691
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]acetamide
CID 55992238
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]ethanol
CID 43502604
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide
CID 55608594
N-(3-amino-2-methylpropyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide;hydrochloride
CID 119997031
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(piperidin-3-ylmethyl)acetamide
CID 119460070
N-(1,1-diphenylethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 56522638
2-cyclopropyl-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]acetic acid
CID 119213141
N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 120888823

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-N-prop-2-enylacetamide?
The IUPAC name of 2-[4-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-N-prop-2-enylacetamide (CID 55607727) is 2-[4-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[4-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[4-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-N-prop-2-enylacetamide is C=CCNC(=O)CN1CCN(C(=O)CSCc2ccc(OC)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of 2-[4-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-N-prop-2-enylacetamide?
The InChIKey is VSHIBQSSLHHNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O5S/c1-3-6-20-18(24)12-21-7-9-22(10-8-21)19(25)14-29-13-15-4-5-17(28-2)16(11-15)23(26)27/h3-5,11H,1,6-10,12-14H2,2H3,(H,20,24).
What are the key properties of 2-[4-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-N-prop-2-enylacetamide?
2-[4-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-N-prop-2-enylacetamide has a molecular weight of 422.51 g/mol, XLogP of 1.28, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-N-prop-2-enylacetamide is sourced from PubChem (CID 55607727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).