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

C27H26N6OS — CID 133208593

IUPACN-(4-methylphenyl)-3-[4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide
SMILESCc1ccc(NC(=O)CCN2C(=S)NC(c3ccccn3)C2c2cccn2-c2ccncc2)cc1
InChIInChI=1S/C27H26N6OS/c1-19-7-9-20(10-8-19)30-24(34)13-18-33-26(25(31-27(33)35)22-5-2-3-14-29-22)23-6-4-17-32(23)21-11-15-28-16-12-21/h2-12,14-17,25-26H,13,18H2,1H3,(H,30,34)(H,31,35)
InChIKeyQKIIEHFQUXNBFZ-UHFFFAOYSA-N
MW482.61 g/mol
LogP4.58
Rot. Bonds7

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

N-(4-methylphenyl)-3-[4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide (PubChem CID 133208593) has the molecular formula C27H26N6OS and a molecular weight of 482.61 g/mol. Its IUPAC name is N-(4-methylphenyl)-3-[4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-3-[4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide
PubChem CID133208593
Molecular FormulaC27H26N6OS
Molecular Weight482.61 g/mol
Exact Mass482.19
IUPAC NameN-(4-methylphenyl)-3-[4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide
SMILESCc1ccc(NC(=O)CCN2C(=S)NC(c3ccccn3)C2c2cccn2-c2ccncc2)cc1
InChIInChI=1S/C27H26N6OS/c1-19-7-9-20(10-8-19)30-24(34)13-18-33-26(25(31-27(33)35)22-5-2-3-14-29-22)23-6-4-17-32(23)21-11-15-28-16-12-21/h2-12,14-17,25-26H,13,18H2,1H3,(H,30,34)(H,31,35)
InChIKeyQKIIEHFQUXNBFZ-UHFFFAOYSA-N
XLogP4.58
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methylphenyl)-3-[(4S,5S)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100684085
N-phenyl-3-[(4R,5S)-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100665885
4-[2-[(4S,5S)-3-[3-(4-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
CID 100684763
3-[(4R,5S)-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide
CID 100684219
3-[(4R,5R)-5-[1-(4-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide
CID 100684594
3-[5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide
CID 133208674
N-(2,5-dimethylphenyl)-3-[4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 133209098
N-(2,5-dimethylphenyl)-3-[(4R,5S)-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100702802
N-(2-methylphenyl)-3-[(4R,5S)-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100720824
3-[(4S,5R)-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide
CID 100684354
3-[2-[(4R,5S)-3-[3-(4-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
CID 100684702
N-(4-fluorophenyl)-3-[5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 133208831

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-3-[4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide?
The IUPAC name of N-(4-methylphenyl)-3-[4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide (CID 133208593) is N-(4-methylphenyl)-3-[4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide.
What is the SMILES notation for N-(4-methylphenyl)-3-[4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide?
The canonical SMILES for N-(4-methylphenyl)-3-[4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide is Cc1ccc(NC(=O)CCN2C(=S)NC(c3ccccn3)C2c2cccn2-c2ccncc2)cc1.
What is the InChIKey of N-(4-methylphenyl)-3-[4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide?
The InChIKey is QKIIEHFQUXNBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6OS/c1-19-7-9-20(10-8-19)30-24(34)13-18-33-26(25(31-27(33)35)22-5-2-3-14-29-22)23-6-4-17-32(23)21-11-15-28-16-12-21/h2-12,14-17,25-26H,13,18H2,1H3,(H,30,34)(H,31,35).
What are the key properties of N-(4-methylphenyl)-3-[4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide?
N-(4-methylphenyl)-3-[4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide has a molecular weight of 482.61 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-3-[4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide is sourced from PubChem (CID 133208593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).