N-(4-chloro-3-nitrophenyl)-2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetamide

C18H21ClN4O4S — CID 46812874

IUPACN-(4-chloro-3-nitrophenyl)-2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetamide
SMILESCc1nc(SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)n(CC2CCCO2)c1C
InChIInChI=1S/C18H21ClN4O4S/c1-11-12(2)22(9-14-4-3-7-27-14)18(20-11)28-10-17(24)21-13-5-6-15(19)16(8-13)23(25)26/h5-6,8,14H,3-4,7,9-10H2,1-2H3,(H,21,24)
InChIKeyXSWNHEJBUHTWMA-UHFFFAOYSA-N
MW424.91 g/mol
LogP3.97
Rot. Bonds7

About N-(4-chloro-3-nitrophenyl)-2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetamide

N-(4-chloro-3-nitrophenyl)-2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetamide (PubChem CID 46812874) has the molecular formula C18H21ClN4O4S and a molecular weight of 424.91 g/mol. Its IUPAC name is N-(4-chloro-3-nitrophenyl)-2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(4-chloro-3-nitrophenyl)-2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetamide
PubChem CID46812874
Molecular FormulaC18H21ClN4O4S
Molecular Weight424.91 g/mol
Exact Mass424.10
IUPAC NameN-(4-chloro-3-nitrophenyl)-2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetamide
SMILESCc1nc(SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)n(CC2CCCO2)c1C
InChIInChI=1S/C18H21ClN4O4S/c1-11-12(2)22(9-14-4-3-7-27-14)18(20-11)28-10-17(24)21-13-5-6-15(19)16(8-13)23(25)26/h5-6,8,14H,3-4,7,9-10H2,1-2H3,(H,21,24)
InChIKeyXSWNHEJBUHTWMA-UHFFFAOYSA-N
XLogP3.97
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

ethyl 4-[[2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate
CID 42918615
2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 17447645
2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-(4-iodo-2-methylphenyl)acetamide
CID 25341684
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(4-nitrophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3142455
2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 30035425
2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 25330286
2-[4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-(3-propan-2-yl-1,2-oxazol-5-yl)acetamide
CID 31876581
2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanyl-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 46812725
N-(3-chloro-4-methylphenyl)-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51141479
2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-(methylcarbamoyl)acetamide
CID 93255820
N-(4-chloro-3-nitrophenyl)-2-[(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19716124
N-(3,4-dichlorophenyl)-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16537535

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-nitrophenyl)-2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetamide?
The IUPAC name of N-(4-chloro-3-nitrophenyl)-2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetamide (CID 46812874) is N-(4-chloro-3-nitrophenyl)-2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(4-chloro-3-nitrophenyl)-2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetamide?
The canonical SMILES for N-(4-chloro-3-nitrophenyl)-2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetamide is Cc1nc(SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)n(CC2CCCO2)c1C.
What is the InChIKey of N-(4-chloro-3-nitrophenyl)-2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetamide?
The InChIKey is XSWNHEJBUHTWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O4S/c1-11-12(2)22(9-14-4-3-7-27-14)18(20-11)28-10-17(24)21-13-5-6-15(19)16(8-13)23(25)26/h5-6,8,14H,3-4,7,9-10H2,1-2H3,(H,21,24).
What are the key properties of N-(4-chloro-3-nitrophenyl)-2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetamide?
N-(4-chloro-3-nitrophenyl)-2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetamide has a molecular weight of 424.91 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-nitrophenyl)-2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 46812874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).