N-[[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl]acetamide

C17H22N4O3S — CID 22130357

IUPACN-[[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl]acetamide
SMILESCCn1c(CNC(C)=O)nc(C(C)C)c1Sc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H22N4O3S/c1-5-20-15(10-18-12(4)22)19-16(11(2)3)17(20)25-14-8-6-7-13(9-14)21(23)24/h6-9,11H,5,10H2,1-4H3,(H,18,22)
InChIKeyHOKCXDJBFAVRRV-UHFFFAOYSA-N
MW362.46 g/mol
LogP3.72
Rot. Bonds7

About N-[[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl]acetamide

N-[[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl]acetamide (PubChem CID 22130357) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is N-[[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl]acetamide
PubChem CID22130357
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC NameN-[[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl]acetamide
SMILESCCn1c(CNC(C)=O)nc(C(C)C)c1Sc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H22N4O3S/c1-5-20-15(10-18-12(4)22)19-16(11(2)3)17(20)25-14-8-6-7-13(9-14)21(23)24/h6-9,11H,5,10H2,1-4H3,(H,18,22)
InChIKeyHOKCXDJBFAVRRV-UHFFFAOYSA-N
XLogP3.72
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]-N-methylmethanamine
CID 54099823
2-[[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl]guanidine
CID 22130668
2-[[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methoxy]ethanol
CID 54349710
1-ethyl-2-methyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazole;2-methyloxaziridine-3-thione
CID 22130669
3-[1-methyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]propanoic acid
CID 67558753
5-(3-nitrophenyl)sulfanyl-2-(phenylmethoxymethyl)-4-propan-2-yl-1-propylimidazole
CID 22130140
[5-(3-nitrophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methyl carbamate
CID 22130570
[5-(3-nitrophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methanamine
CID 22130071
[5-(3-nitrophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methylidenehydrazine
CID 141034452
1-nitro-3-propan-2-ylsulfanylbenzene
CID 12505027
N-[[5-(3,5-dichlorophenyl)sulfanyl-1-ethyl-4-propan-2-ylimidazol-2-yl]methyl]methanesulfonamide
CID 22130166
methyl 3-[5-(3,5-dichlorophenyl)sulfanyl-1-ethyl-4-propan-2-ylimidazol-2-yl]propanoate
CID 22131008

Frequently Asked Questions

What is the IUPAC name of N-[[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl]acetamide?
The IUPAC name of N-[[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl]acetamide (CID 22130357) is N-[[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl]acetamide?
The canonical SMILES for N-[[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl]acetamide is CCn1c(CNC(C)=O)nc(C(C)C)c1Sc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl]acetamide?
The InChIKey is HOKCXDJBFAVRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-5-20-15(10-18-12(4)22)19-16(11(2)3)17(20)25-14-8-6-7-13(9-14)21(23)24/h6-9,11H,5,10H2,1-4H3,(H,18,22).
What are the key properties of N-[[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl]acetamide?
N-[[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl]acetamide has a molecular weight of 362.46 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl]acetamide is sourced from PubChem (CID 22130357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).