2-[(4S,5S)-5-(1-cyclopentylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide

C25H27N5OS — CID 100657413

IUPAC2-[(4S,5S)-5-(1-cyclopentylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
SMILESO=C(CN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1C1CCCC1)Nc1ccccc1
InChIInChI=1S/C25H27N5OS/c31-22(27-18-9-2-1-3-10-18)17-30-24(21-14-8-16-29(21)19-11-4-5-12-19)23(28-25(30)32)20-13-6-7-15-26-20/h1-3,6-10,13-16,19,23-24H,4-5,11-12,17H2,(H,27,31)(H,28,32)/t23-,24-/m1/s1
InChIKeyUOXVKFFRYFFPBR-DNQXCXABSA-N
MW445.59 g/mol
LogP4.61
Rot. Bonds6

About 2-[(4S,5S)-5-(1-cyclopentylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide

2-[(4S,5S)-5-(1-cyclopentylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide (PubChem CID 100657413) has the molecular formula C25H27N5OS and a molecular weight of 445.59 g/mol. Its IUPAC name is 2-[(4S,5S)-5-(1-cyclopentylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[(4S,5S)-5-(1-cyclopentylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
PubChem CID100657413
Molecular FormulaC25H27N5OS
Molecular Weight445.59 g/mol
Exact Mass445.19
IUPAC Name2-[(4S,5S)-5-(1-cyclopentylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
SMILESO=C(CN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1C1CCCC1)Nc1ccccc1
InChIInChI=1S/C25H27N5OS/c31-22(27-18-9-2-1-3-10-18)17-30-24(21-14-8-16-29(21)19-11-4-5-12-19)23(28-25(30)32)20-13-6-7-15-26-20/h1-3,6-10,13-16,19,23-24H,4-5,11-12,17H2,(H,27,31)(H,28,32)/t23-,24-/m1/s1
InChIKeyUOXVKFFRYFFPBR-DNQXCXABSA-N
XLogP4.61
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 54.61
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-[5-(1-cyclopentylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide
CID 133208612
N-phenyl-2-[(4R,5S)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetamide
CID 100660705
methyl 3-[5-(1-cyclopentylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate
CID 133155636
3-[5-(1-cyclopentylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide
CID 133197733
N-[4-[(4R,5R)-5-(1-cyclopentylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide
CID 100567672
N-[4-[(4R,5S)-5-(1-cyclopentylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide
CID 100567690
2-[(4S,5R)-5-[1-(4-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
CID 100660807
3-[(4R,5S)-5-(1-cyclohexylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide
CID 100724010
N-[4-[5-(1-cyclopentylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
CID 133156820
2-[(4R,5R)-5-[1-(5-methyl-2-pyridinyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
CID 100656309
2-[(4S,5R)-5-[1-(2-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
CID 100656813
2-[(4S,5R)-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
CID 100660865

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,5S)-5-(1-cyclopentylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide?
The IUPAC name of 2-[(4S,5S)-5-(1-cyclopentylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide (CID 100657413) is 2-[(4S,5S)-5-(1-cyclopentylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[(4S,5S)-5-(1-cyclopentylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide?
The canonical SMILES for 2-[(4S,5S)-5-(1-cyclopentylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide is O=C(CN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1C1CCCC1)Nc1ccccc1.
What is the InChIKey of 2-[(4S,5S)-5-(1-cyclopentylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide?
The InChIKey is UOXVKFFRYFFPBR-DNQXCXABSA-N. The full InChI is InChI=1S/C25H27N5OS/c31-22(27-18-9-2-1-3-10-18)17-30-24(21-14-8-16-29(21)19-11-4-5-12-19)23(28-25(30)32)20-13-6-7-15-26-20/h1-3,6-10,13-16,19,23-24H,4-5,11-12,17H2,(H,27,31)(H,28,32)/t23-,24-/m1/s1.
What are the key properties of 2-[(4S,5S)-5-(1-cyclopentylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide?
2-[(4S,5S)-5-(1-cyclopentylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide has a molecular weight of 445.59 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,5S)-5-(1-cyclopentylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide is sourced from PubChem (CID 100657413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).