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

C22H23N5OS — CID 133218500

IUPACN-(4-methylphenyl)-3-[4-pyridin-2-yl-5-(1H-pyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide
SMILESCc1ccc(NC(=O)CCN2C(=S)NC(c3ccccn3)C2c2ccc[nH]2)cc1
InChIInChI=1S/C22H23N5OS/c1-15-7-9-16(10-8-15)25-19(28)11-14-27-21(18-6-4-13-24-18)20(26-22(27)29)17-5-2-3-12-23-17/h2-10,12-13,20-21,24H,11,14H2,1H3,(H,25,28)(H,26,29)
InChIKeyKYDBUVVJTIHXTD-UHFFFAOYSA-N
MW405.53 g/mol
LogP3.72
Rot. Bonds6

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

N-(4-methylphenyl)-3-[4-pyridin-2-yl-5-(1H-pyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide (PubChem CID 133218500) has the molecular formula C22H23N5OS and a molecular weight of 405.53 g/mol. Its IUPAC name is N-(4-methylphenyl)-3-[4-pyridin-2-yl-5-(1H-pyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-3-[4-pyridin-2-yl-5-(1H-pyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide
PubChem CID133218500
Molecular FormulaC22H23N5OS
Molecular Weight405.53 g/mol
Exact Mass405.16
IUPAC NameN-(4-methylphenyl)-3-[4-pyridin-2-yl-5-(1H-pyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide
SMILESCc1ccc(NC(=O)CCN2C(=S)NC(c3ccccn3)C2c2ccc[nH]2)cc1
InChIInChI=1S/C22H23N5OS/c1-15-7-9-16(10-8-15)25-19(28)11-14-27-21(18-6-4-13-24-18)20(26-22(27)29)17-5-2-3-12-23-17/h2-10,12-13,20-21,24H,11,14H2,1H3,(H,25,28)(H,26,29)
InChIKeyKYDBUVVJTIHXTD-UHFFFAOYSA-N
XLogP3.72
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.53
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methylphenyl)-3-[(4R,5R)-4-pyridin-2-yl-5-(1H-pyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100680030
3-[5-(furan-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide
CID 133218490
N-(4-methylphenyl)-3-[(4S,5R)-5-(3-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100679836
N-(4-methylphenyl)-3-[(4S,5R)-4-pyridin-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100685048
3-[(4R,5R)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide
CID 100671244
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,5R)-5-(5-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide
CID 100679944
N-(4-fluorophenyl)-3-[(4R,5S)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100694047
N-(4-methylphenyl)-3-[(4S,5S)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100683988
3-[5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide
CID 133218499
N-(4-methylphenyl)-3-[(4S,5S)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100684085

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-3-[4-pyridin-2-yl-5-(1H-pyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide?
The IUPAC name of N-(4-methylphenyl)-3-[4-pyridin-2-yl-5-(1H-pyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide (CID 133218500) is N-(4-methylphenyl)-3-[4-pyridin-2-yl-5-(1H-pyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide.
What is the SMILES notation for N-(4-methylphenyl)-3-[4-pyridin-2-yl-5-(1H-pyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide?
The canonical SMILES for N-(4-methylphenyl)-3-[4-pyridin-2-yl-5-(1H-pyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide is Cc1ccc(NC(=O)CCN2C(=S)NC(c3ccccn3)C2c2ccc[nH]2)cc1.
What is the InChIKey of N-(4-methylphenyl)-3-[4-pyridin-2-yl-5-(1H-pyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide?
The InChIKey is KYDBUVVJTIHXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5OS/c1-15-7-9-16(10-8-15)25-19(28)11-14-27-21(18-6-4-13-24-18)20(26-22(27)29)17-5-2-3-12-23-17/h2-10,12-13,20-21,24H,11,14H2,1H3,(H,25,28)(H,26,29).
What are the key properties of N-(4-methylphenyl)-3-[4-pyridin-2-yl-5-(1H-pyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide?
N-(4-methylphenyl)-3-[4-pyridin-2-yl-5-(1H-pyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide has a molecular weight of 405.53 g/mol, XLogP of 3.72, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-3-[4-pyridin-2-yl-5-(1H-pyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide is sourced from PubChem (CID 133218500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).