3-[(4R,5R)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide

C25H29N5OS — CID 100666722

IUPAC3-[(4R,5R)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide
SMILESCC(C)(C)n1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2)c1
InChIInChI=1S/C25H29N5OS/c1-25(2,3)29-15-12-18(17-29)23-22(20-11-7-8-14-26-20)28-24(32)30(23)16-13-21(31)27-19-9-5-4-6-10-19/h4-12,14-15,17,22-23H,13,16H2,1-3H3,(H,27,31)(H,28,32)/t22-,23+/m0/s1
InChIKeyYXEOWTPYDQDHHK-XZOQPEGZSA-N
MW447.61 g/mol
LogP4.64
Rot. Bonds6

About 3-[(4R,5R)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide

3-[(4R,5R)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide (PubChem CID 100666722) has the molecular formula C25H29N5OS and a molecular weight of 447.61 g/mol. Its IUPAC name is 3-[(4R,5R)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide.

Molecular Properties

Compound Name3-[(4R,5R)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide
PubChem CID100666722
Molecular FormulaC25H29N5OS
Molecular Weight447.61 g/mol
Exact Mass447.21
IUPAC Name3-[(4R,5R)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide
SMILESCC(C)(C)n1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2)c1
InChIInChI=1S/C25H29N5OS/c1-25(2,3)29-15-12-18(17-29)23-22(20-11-7-8-14-26-20)28-24(32)30(23)16-13-21(31)27-19-9-5-4-6-10-19/h4-12,14-15,17,22-23H,13,16H2,1-3H3,(H,27,31)(H,28,32)/t22-,23+/m0/s1
InChIKeyYXEOWTPYDQDHHK-XZOQPEGZSA-N
XLogP4.64
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.61
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(4R,5R)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(4S,5S)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide
CID 100721592
3-[(4S,5R)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide
CID 100728289
N-(4-fluorophenyl)-3-[(4R,5S)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100693856
N-(4-methylphenyl)-3-[(4R,5R)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100680382
N-(4-methylphenyl)-3-[5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 133208586
3-[(4R,5S)-5-(1-methylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide
CID 100668805
N-(3-methylphenyl)-3-[(4R,5R)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100708624
N-(3-methylphenyl)-3-[5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 133209258
3-[(4S,5R)-5-(1-ethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide
CID 100671031
3-[(4R,5R)-5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide
CID 100686250
3-[5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide
CID 133244416
3-[(4R,5R)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide
CID 100671244

Frequently Asked Questions

What is the IUPAC name of 3-[(4R,5R)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide?
The IUPAC name of 3-[(4R,5R)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide (CID 100666722) is 3-[(4R,5R)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide.
What is the SMILES notation for 3-[(4R,5R)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide?
The canonical SMILES for 3-[(4R,5R)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide is CC(C)(C)n1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2)c1.
What is the InChIKey of 3-[(4R,5R)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide?
The InChIKey is YXEOWTPYDQDHHK-XZOQPEGZSA-N. The full InChI is InChI=1S/C25H29N5OS/c1-25(2,3)29-15-12-18(17-29)23-22(20-11-7-8-14-26-20)28-24(32)30(23)16-13-21(31)27-19-9-5-4-6-10-19/h4-12,14-15,17,22-23H,13,16H2,1-3H3,(H,27,31)(H,28,32)/t22-,23+/m0/s1.
What are the key properties of 3-[(4R,5R)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide?
3-[(4R,5R)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide has a molecular weight of 447.61 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R,5R)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide is sourced from PubChem (CID 100666722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).