4-[1-[(3R)-3-[(2,6-dimethyl-4-pyridinyl)methyl]pyrrolidin-1-yl]ethyl]-N-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazole-2-carboxamide

C25H41N5O2S — CID 166765574

IUPAC4-[1-[(3R)-3-[(2,6-dimethyl-4-pyridinyl)methyl]pyrrolidin-1-yl]ethyl]-N-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazole-2-carboxamide
SMILESCNC(=O)c1nc(C(C)N2CC[C@@H](Cc3cc(C)nc(C)c3)C2)cn1COCCS(C)(C)C
InChIInChI=1S/C25H41N5O2S/c1-18-12-22(13-19(2)27-18)14-21-8-9-29(15-21)20(3)23-16-30(24(28-23)25(31)26-4)17-32-10-11-33(5,6)7/h12-13,16,20-21H,8-11,14-15,17H2,1-7H3,(H,26,31)/t20?,21-/m0/s1
InChIKeyLDFPTYQMQZIYCH-LBAQZLPGSA-N
MW475.70 g/mol
LogP3.55
Rot. Bonds10

About 4-[1-[(3R)-3-[(2,6-dimethyl-4-pyridinyl)methyl]pyrrolidin-1-yl]ethyl]-N-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazole-2-carboxamide

4-[1-[(3R)-3-[(2,6-dimethyl-4-pyridinyl)methyl]pyrrolidin-1-yl]ethyl]-N-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazole-2-carboxamide (PubChem CID 166765574) has the molecular formula C25H41N5O2S and a molecular weight of 475.70 g/mol. Its IUPAC name is 4-[1-[(3R)-3-[(2,6-dimethyl-4-pyridinyl)methyl]pyrrolidin-1-yl]ethyl]-N-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazole-2-carboxamide.

Molecular Properties

Compound Name4-[1-[(3R)-3-[(2,6-dimethyl-4-pyridinyl)methyl]pyrrolidin-1-yl]ethyl]-N-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazole-2-carboxamide
PubChem CID166765574
Molecular FormulaC25H41N5O2S
Molecular Weight475.70 g/mol
Exact Mass475.30
IUPAC Name4-[1-[(3R)-3-[(2,6-dimethyl-4-pyridinyl)methyl]pyrrolidin-1-yl]ethyl]-N-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazole-2-carboxamide
SMILESCNC(=O)c1nc(C(C)N2CC[C@@H](Cc3cc(C)nc(C)c3)C2)cn1COCCS(C)(C)C
InChIInChI=1S/C25H41N5O2S/c1-18-12-22(13-19(2)27-18)14-21-8-9-29(15-21)20(3)23-16-30(24(28-23)25(31)26-4)17-32-10-11-33(5,6)7/h12-13,16,20-21H,8-11,14-15,17H2,1-7H3,(H,26,31)/t20?,21-/m0/s1
InChIKeyLDFPTYQMQZIYCH-LBAQZLPGSA-N
XLogP3.55
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.70
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[1-[(3R)-3-[(2,6-dimethyl-4-pyridinyl)methyl]pyrrolidin-1-yl]ethyl]-N-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazole-2-carboxamide with MolForge

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Related Compounds

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CID 5279311
2-[5-(Cyclohexylmethyl)-4-isopropyl-1-(4-pyridylmethyl)imidazol-2-yl]sulfanylacetamide
CID 5279313
N-(7-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)-2-(4-oxo-1,3-thiazolidin-3-yl)acetamide
CID 16291306
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-2-(2-methylimidazol-1-yl)acetamide
CID 91923193
1-methyl-3'-(2-oxo-2-piperazin-1-ylethyl)-5'-phenyl-1H,3'H-2,4'-biimidazole
CID 50978578
1-methyl-N-[2-(3-methyl-2-pyridinyl)ethyl]-1H-imidazole-2-carboxamide
CID 131896736
N-[(3S,4R)-4-(1-methylimidazol-2-yl)-1-[[2-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]acetamide
CID 154783591
2-(2-methylimidazol-1-yl)-N-[(2S)-1-(3-methyl-2-pyridinyl)propan-2-yl]acetamide
CID 164642541
4-[[4-(4-Fluorophenyl)-1-methyl-5-pyridin-4-ylimidazol-2-yl]-sulfanylmethyl]-1,3-oxazolidin-2-one
CID 87780395
2-[[2-[6-(6-oxo-1H-pyridin-3-yl)-3-pyridinyl]-4-(trifluoromethyl)imidazol-1-yl]methoxy]ethyl thiohypoiodite
CID 126621221
5-[5-[4-(trifluoromethyl)-1-[2-(trimethyl-lambda4-sulfanyl)ethoxymethyl]imidazol-2-yl]-2-pyridinyl]-1H-pyridin-2-one
CID 134524792

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3R)-3-[(2,6-dimethyl-4-pyridinyl)methyl]pyrrolidin-1-yl]ethyl]-N-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazole-2-carboxamide?
The IUPAC name of 4-[1-[(3R)-3-[(2,6-dimethyl-4-pyridinyl)methyl]pyrrolidin-1-yl]ethyl]-N-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazole-2-carboxamide (CID 166765574) is 4-[1-[(3R)-3-[(2,6-dimethyl-4-pyridinyl)methyl]pyrrolidin-1-yl]ethyl]-N-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazole-2-carboxamide.
What is the SMILES notation for 4-[1-[(3R)-3-[(2,6-dimethyl-4-pyridinyl)methyl]pyrrolidin-1-yl]ethyl]-N-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazole-2-carboxamide?
The canonical SMILES for 4-[1-[(3R)-3-[(2,6-dimethyl-4-pyridinyl)methyl]pyrrolidin-1-yl]ethyl]-N-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazole-2-carboxamide is CNC(=O)c1nc(C(C)N2CC[C@@H](Cc3cc(C)nc(C)c3)C2)cn1COCCS(C)(C)C.
What is the InChIKey of 4-[1-[(3R)-3-[(2,6-dimethyl-4-pyridinyl)methyl]pyrrolidin-1-yl]ethyl]-N-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazole-2-carboxamide?
The InChIKey is LDFPTYQMQZIYCH-LBAQZLPGSA-N. The full InChI is InChI=1S/C25H41N5O2S/c1-18-12-22(13-19(2)27-18)14-21-8-9-29(15-21)20(3)23-16-30(24(28-23)25(31)26-4)17-32-10-11-33(5,6)7/h12-13,16,20-21H,8-11,14-15,17H2,1-7H3,(H,26,31)/t20?,21-/m0/s1.
What are the key properties of 4-[1-[(3R)-3-[(2,6-dimethyl-4-pyridinyl)methyl]pyrrolidin-1-yl]ethyl]-N-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazole-2-carboxamide?
4-[1-[(3R)-3-[(2,6-dimethyl-4-pyridinyl)methyl]pyrrolidin-1-yl]ethyl]-N-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazole-2-carboxamide has a molecular weight of 475.70 g/mol, XLogP of 3.55, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(3R)-3-[(2,6-dimethyl-4-pyridinyl)methyl]pyrrolidin-1-yl]ethyl]-N-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazole-2-carboxamide is sourced from PubChem (CID 166765574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).