[5-(3-nitrophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methyl carbamate

C20H21N5O4S — CID 22130570

IUPAC[5-(3-nitrophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methyl carbamate
SMILESCC(C)c1nc(COC(N)=O)n(Cc2cccnc2)c1Sc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H21N5O4S/c1-13(2)18-19(30-16-7-3-6-15(9-16)25(27)28)24(11-14-5-4-8-22-10-14)17(23-18)12-29-20(21)26/h3-10,13H,11-12H2,1-2H3,(H2,21,26)
InChIKeyMBLJTUJQQLONPR-UHFFFAOYSA-N
MW427.49 g/mol
LogP4.10
Rot. Bonds8

About [5-(3-nitrophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methyl carbamate

[5-(3-nitrophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methyl carbamate (PubChem CID 22130570) has the molecular formula C20H21N5O4S and a molecular weight of 427.49 g/mol. Its IUPAC name is [5-(3-nitrophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methyl carbamate.

Molecular Properties

Compound Name[5-(3-nitrophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methyl carbamate
PubChem CID22130570
Molecular FormulaC20H21N5O4S
Molecular Weight427.49 g/mol
Exact Mass427.13
IUPAC Name[5-(3-nitrophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methyl carbamate
SMILESCC(C)c1nc(COC(N)=O)n(Cc2cccnc2)c1Sc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H21N5O4S/c1-13(2)18-19(30-16-7-3-6-15(9-16)25(27)28)24(11-14-5-4-8-22-10-14)17(23-18)12-29-20(21)26/h3-10,13H,11-12H2,1-2H3,(H2,21,26)
InChIKeyMBLJTUJQQLONPR-UHFFFAOYSA-N
XLogP4.10
TPSA126.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 54.10
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

[5-(3-nitrophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methanamine
CID 22130071
3-[[2-(2-azidoethyl)-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]pyridine
CID 22130047
[5-(3-nitrophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methylidenehydrazine
CID 141034452
2-[[5-(3-chlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methoxy]ethyl carbamate
CID 22130388
2-[[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl]guanidine
CID 22130668
5-(3-nitrophenyl)sulfanyl-2-(phenylmethoxymethyl)-4-propan-2-yl-1-propylimidazole
CID 22130140
2-[[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methoxy]ethanol
CID 54349710
N-[[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl]acetamide
CID 22130357
2-[5-(3,5-difluorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]ethyl acetate
CID 22130221
[5-[2-(3-nitrophenyl)sulfanylpropan-2-yl]-1-(pyridin-3-ylmethyl)imidazol-2-yl]methylurea
CID 67640764
1-[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]-N-methylmethanamine
CID 54099823
3-[1-methyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]propanoic acid
CID 67558753

Frequently Asked Questions

What is the IUPAC name of [5-(3-nitrophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methyl carbamate?
The IUPAC name of [5-(3-nitrophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methyl carbamate (CID 22130570) is [5-(3-nitrophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methyl carbamate.
What is the SMILES notation for [5-(3-nitrophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methyl carbamate?
The canonical SMILES for [5-(3-nitrophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methyl carbamate is CC(C)c1nc(COC(N)=O)n(Cc2cccnc2)c1Sc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [5-(3-nitrophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methyl carbamate?
The InChIKey is MBLJTUJQQLONPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4S/c1-13(2)18-19(30-16-7-3-6-15(9-16)25(27)28)24(11-14-5-4-8-22-10-14)17(23-18)12-29-20(21)26/h3-10,13H,11-12H2,1-2H3,(H2,21,26).
What are the key properties of [5-(3-nitrophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methyl carbamate?
[5-(3-nitrophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methyl carbamate has a molecular weight of 427.49 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-nitrophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methyl carbamate is sourced from PubChem (CID 22130570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).