3-[5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide

C30H31N5OS — CID 133197844

IUPAC3-[5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide
SMILESO=C(CCN1C(=S)NC(c2ccccn2)C1c1ccn(C2CCCC2)c1)Nc1cccc2ccccc12
InChIInChI=1S/C30H31N5OS/c36-27(32-25-14-7-9-21-8-1-4-12-24(21)25)16-19-35-29(22-15-18-34(20-22)23-10-2-3-11-23)28(33-30(35)37)26-13-5-6-17-31-26/h1,4-9,12-15,17-18,20,23,28-29H,2-3,10-11,16,19H2,(H,32,36)(H,33,37)
InChIKeyOPHVBOKLMAGOHG-UHFFFAOYSA-N
MW509.68 g/mol
LogP6.15
Rot. Bonds7

About 3-[5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide

3-[5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide (PubChem CID 133197844) has the molecular formula C30H31N5OS and a molecular weight of 509.68 g/mol. Its IUPAC name is 3-[5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide.

Molecular Properties

Compound Name3-[5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide
PubChem CID133197844
Molecular FormulaC30H31N5OS
Molecular Weight509.68 g/mol
Exact Mass509.22
IUPAC Name3-[5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide
SMILESO=C(CCN1C(=S)NC(c2ccccn2)C1c1ccn(C2CCCC2)c1)Nc1cccc2ccccc12
InChIInChI=1S/C30H31N5OS/c36-27(32-25-14-7-9-21-8-1-4-12-24(21)25)16-19-35-29(22-15-18-34(20-22)23-10-2-3-11-23)28(33-30(35)37)26-13-5-6-17-31-26/h1,4-9,12-15,17-18,20,23,28-29H,2-3,10-11,16,19H2,(H,32,36)(H,33,37)
InChIKeyOPHVBOKLMAGOHG-UHFFFAOYSA-N
XLogP6.15
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.68
LogP ≤ 56.15
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-[(4S,5S)-5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide
CID 100701190
N-naphthalen-1-yl-3-[(4S,5S)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100727197
N-naphthalen-1-yl-3-[(4S,5R)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100727187
N-naphthalen-1-yl-3-[5-(1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 133197809
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
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-cyclopentylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide
CID 133197733
3-[(4S,5R)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide
CID 100728289
3-[(4R,5S)-5-(1-methylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide
CID 100730517
5-(1-cyclopentylpyrrol-3-yl)-1-propyl-4-pyridin-2-ylimidazolidine-2-thione
CID 133222002
3-[(4S,5R)-5-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide
CID 100728578

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide?
The IUPAC name of 3-[5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide (CID 133197844) is 3-[5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide.
What is the SMILES notation for 3-[5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide?
The canonical SMILES for 3-[5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide is O=C(CCN1C(=S)NC(c2ccccn2)C1c1ccn(C2CCCC2)c1)Nc1cccc2ccccc12.
What is the InChIKey of 3-[5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide?
The InChIKey is OPHVBOKLMAGOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5OS/c36-27(32-25-14-7-9-21-8-1-4-12-24(21)25)16-19-35-29(22-15-18-34(20-22)23-10-2-3-11-23)28(33-30(35)37)26-13-5-6-17-31-26/h1,4-9,12-15,17-18,20,23,28-29H,2-3,10-11,16,19H2,(H,32,36)(H,33,37).
What are the key properties of 3-[5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide?
3-[5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide has a molecular weight of 509.68 g/mol, XLogP of 6.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide is sourced from PubChem (CID 133197844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).