N-ethyl-N'-(2-imidazo[1,2-a]pyridin-2-ylethyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide

C23H29N5S — CID 111748726

IUPACN-ethyl-N'-(2-imidazo[1,2-a]pyridin-2-ylethyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCc1cn2ccccc2n1)N1CCC(CSc2ccccc2)C1
InChIInChI=1S/C23H29N5S/c1-2-24-23(25-13-11-20-17-27-14-7-6-10-22(27)26-20)28-15-12-19(16-28)18-29-21-8-4-3-5-9-21/h3-10,14,17,19H,2,11-13,15-16,18H2,1H3,(H,24,25)
InChIKeyCMNAAXCDTSKQLJ-UHFFFAOYSA-N
MW407.59 g/mol
LogP3.96
Rot. Bonds7

About N-ethyl-N'-(2-imidazo[1,2-a]pyridin-2-ylethyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide

N-ethyl-N'-(2-imidazo[1,2-a]pyridin-2-ylethyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide (PubChem CID 111748726) has the molecular formula C23H29N5S and a molecular weight of 407.59 g/mol. Its IUPAC name is N-ethyl-N'-(2-imidazo[1,2-a]pyridin-2-ylethyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-(2-imidazo[1,2-a]pyridin-2-ylethyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
PubChem CID111748726
Molecular FormulaC23H29N5S
Molecular Weight407.59 g/mol
Exact Mass407.21
IUPAC NameN-ethyl-N'-(2-imidazo[1,2-a]pyridin-2-ylethyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCc1cn2ccccc2n1)N1CCC(CSc2ccccc2)C1
InChIInChI=1S/C23H29N5S/c1-2-24-23(25-13-11-20-17-27-14-7-6-10-22(27)26-20)28-15-12-19(16-28)18-29-21-8-4-3-5-9-21/h3-10,14,17,19H,2,11-13,15-16,18H2,1H3,(H,24,25)
InChIKeyCMNAAXCDTSKQLJ-UHFFFAOYSA-N
XLogP3.96
TPSA44.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.59
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N'-(2-imidazo[1,2-a]pyridin-2-ylethyl)-4-methylpiperidine-1-carboximidamide
CID 111210841
N-ethyl-N'-(2-imidazo[1,2-a]pyridin-2-ylethyl)pyrrolidine-1-carboximidamide
CID 110956238
N-ethyl-N'-(2-imidazo[1,2-a]pyridin-2-ylethyl)-3,5-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111153181
N-ethyl-N'-(2-imidazo[1,2-a]pyridin-2-ylethyl)-4-phenylpiperazine-1-carboximidamide
CID 110961655
N,2-diethyl-N'-(2-imidazo[1,2-a]pyridin-2-ylethyl)thiomorpholine-4-carboximidamide
CID 109485966
N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
CID 111749204
4-acetyl-N-ethyl-N'-(2-imidazo[1,2-a]pyridin-2-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 110963476
N-ethyl-N'-(2-methoxyethyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749448
N-[2-[[ethylamino-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111748737
N-ethyl-N'-(3-morpholin-4-ylpropyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
CID 111749335
N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
CID 111748926
N-cyclopentyl-3-[[ethylamino-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methylidene]amino]propanamide
CID 111749331

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-(2-imidazo[1,2-a]pyridin-2-ylethyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-(2-imidazo[1,2-a]pyridin-2-ylethyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide (CID 111748726) is N-ethyl-N'-(2-imidazo[1,2-a]pyridin-2-ylethyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-(2-imidazo[1,2-a]pyridin-2-ylethyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-(2-imidazo[1,2-a]pyridin-2-ylethyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide is CCN/C(=N\CCc1cn2ccccc2n1)N1CCC(CSc2ccccc2)C1.
What is the InChIKey of N-ethyl-N'-(2-imidazo[1,2-a]pyridin-2-ylethyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide?
The InChIKey is CMNAAXCDTSKQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5S/c1-2-24-23(25-13-11-20-17-27-14-7-6-10-22(27)26-20)28-15-12-19(16-28)18-29-21-8-4-3-5-9-21/h3-10,14,17,19H,2,11-13,15-16,18H2,1H3,(H,24,25).
What are the key properties of N-ethyl-N'-(2-imidazo[1,2-a]pyridin-2-ylethyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide?
N-ethyl-N'-(2-imidazo[1,2-a]pyridin-2-ylethyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide has a molecular weight of 407.59 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-(2-imidazo[1,2-a]pyridin-2-ylethyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111748726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).