3-[(4R,5R)-5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide

C27H31N5OS — CID 100686250

IUPAC3-[(4R,5R)-5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(C3CCCC3)c2)cc1
InChIInChI=1S/C27H31N5OS/c1-19-9-11-21(12-10-19)29-24(33)14-17-32-26(20-13-16-31(18-20)22-6-2-3-7-22)25(30-27(32)34)23-8-4-5-15-28-23/h4-5,8-13,15-16,18,22,25-26H,2-3,6-7,14,17H2,1H3,(H,29,33)(H,30,34)/t25-,26+/m0/s1
InChIKeyADXKIMHWTBFDLV-IZZNHLLZSA-N
MW473.65 g/mol
LogP5.31
Rot. Bonds7

About 3-[(4R,5R)-5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide

3-[(4R,5R)-5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide (PubChem CID 100686250) has the molecular formula C27H31N5OS and a molecular weight of 473.65 g/mol. Its IUPAC name is 3-[(4R,5R)-5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide.

Molecular Properties

Compound Name3-[(4R,5R)-5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide
PubChem CID100686250
Molecular FormulaC27H31N5OS
Molecular Weight473.65 g/mol
Exact Mass473.22
IUPAC Name3-[(4R,5R)-5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(C3CCCC3)c2)cc1
InChIInChI=1S/C27H31N5OS/c1-19-9-11-21(12-10-19)29-24(33)14-17-32-26(20-13-16-31(18-20)22-6-2-3-7-22)25(30-27(32)34)23-8-4-5-15-28-23/h4-5,8-13,15-16,18,22,25-26H,2-3,6-7,14,17H2,1H3,(H,29,33)(H,30,34)/t25-,26+/m0/s1
InChIKeyADXKIMHWTBFDLV-IZZNHLLZSA-N
XLogP5.31
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.65
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4R,5R)-5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide
CID 100707490
3-[5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide
CID 133209227
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-[(4S,5S)-5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide
CID 100701190
3-[5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide
CID 133197844
3-[5-(1-cyclopentylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide
CID 133208612
5-(1-cyclopentylpyrrol-3-yl)-1-propyl-4-pyridin-2-ylimidazolidine-2-thione
CID 133222002
N-(4-fluorophenyl)-3-[(4R,5S)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100693856
3-[(4S,5R)-5-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide
CID 100681723
N-(4-methylphenyl)-3-[(4R,5R)-4-pyridin-2-yl-5-(1H-pyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100680030
N-(4-methylphenyl)-3-[4-pyridin-2-yl-5-(1H-pyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 133218500

Frequently Asked Questions

What is the IUPAC name of 3-[(4R,5R)-5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide?
The IUPAC name of 3-[(4R,5R)-5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide (CID 100686250) is 3-[(4R,5R)-5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide.
What is the SMILES notation for 3-[(4R,5R)-5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide?
The canonical SMILES for 3-[(4R,5R)-5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide is Cc1ccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(C3CCCC3)c2)cc1.
What is the InChIKey of 3-[(4R,5R)-5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide?
The InChIKey is ADXKIMHWTBFDLV-IZZNHLLZSA-N. The full InChI is InChI=1S/C27H31N5OS/c1-19-9-11-21(12-10-19)29-24(33)14-17-32-26(20-13-16-31(18-20)22-6-2-3-7-22)25(30-27(32)34)23-8-4-5-15-28-23/h4-5,8-13,15-16,18,22,25-26H,2-3,6-7,14,17H2,1H3,(H,29,33)(H,30,34)/t25-,26+/m0/s1.
What are the key properties of 3-[(4R,5R)-5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide?
3-[(4R,5R)-5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide has a molecular weight of 473.65 g/mol, XLogP of 5.31, 7 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-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide is sourced from PubChem (CID 100686250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).