2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]acetamide

C19H24N4O5S — CID 46686824

IUPAC2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]acetamide
SMILESCOc1ccc(CSCC(=O)NC2(c3noc(C)n3)CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H24N4O5S/c1-13-20-18(22-28-13)19(8-4-3-5-9-19)21-17(24)12-29-11-14-6-7-16(27-2)15(10-14)23(25)26/h6-7,10H,3-5,8-9,11-12H2,1-2H3,(H,21,24)
InChIKeyZEXNLRZIBSQTKC-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.50
Rot. Bonds8

About 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]acetamide

2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]acetamide (PubChem CID 46686824) has the molecular formula C19H24N4O5S and a molecular weight of 420.49 g/mol. Its IUPAC name is 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]acetamide.

Molecular Properties

Compound Name2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]acetamide
PubChem CID46686824
Molecular FormulaC19H24N4O5S
Molecular Weight420.49 g/mol
Exact Mass420.15
IUPAC Name2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]acetamide
SMILESCOc1ccc(CSCC(=O)NC2(c3noc(C)n3)CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H24N4O5S/c1-13-20-18(22-28-13)19(8-4-3-5-9-19)21-17(24)12-29-11-14-6-7-16(27-2)15(10-14)23(25)26/h6-7,10H,3-5,8-9,11-12H2,1-2H3,(H,21,24)
InChIKeyZEXNLRZIBSQTKC-UHFFFAOYSA-N
XLogP3.50
TPSA120.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-bromophenyl)cyclopropyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 52668499
N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 120888823
4-(4-chloro-2-nitrophenoxy)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclopentyl]benzamide
CID 55537461
2-(4-chlorophenyl)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]acetamide
CID 71896477
3-(1,3-benzodioxol-5-yl)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]propanamide
CID 31164348
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CID 55528029
N-(2-amino-1-cyclohexylethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 119589146
2-(4-fluorophenyl)sulfanyl-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]acetamide
CID 31163791
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide
CID 55608594
N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]-4-(methylsulfanylmethyl)benzamide
CID 55622314
2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclopentyl]acetamide
CID 55528110
6-methyl-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 55672280

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]acetamide?
The IUPAC name of 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]acetamide (CID 46686824) is 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]acetamide.
What is the SMILES notation for 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]acetamide?
The canonical SMILES for 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]acetamide is COc1ccc(CSCC(=O)NC2(c3noc(C)n3)CCCCC2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]acetamide?
The InChIKey is ZEXNLRZIBSQTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O5S/c1-13-20-18(22-28-13)19(8-4-3-5-9-19)21-17(24)12-29-11-14-6-7-16(27-2)15(10-14)23(25)26/h6-7,10H,3-5,8-9,11-12H2,1-2H3,(H,21,24).
What are the key properties of 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]acetamide?
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]acetamide has a molecular weight of 420.49 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]acetamide is sourced from PubChem (CID 46686824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).