N-(2-methylphenyl)-3-[(4R,5R)-4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl]propanamide

C22H22N4OS2 — CID 100720073

IUPACN-(2-methylphenyl)-3-[(4R,5R)-4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl]propanamide
SMILESCc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccs1
InChIInChI=1S/C22H22N4OS2/c1-15-7-2-3-8-16(15)24-19(27)11-13-26-21(18-10-6-14-29-18)20(25-22(26)28)17-9-4-5-12-23-17/h2-10,12,14,20-21H,11,13H2,1H3,(H,24,27)(H,25,28)/t20-,21-/m0/s1
InChIKeyWJAGTFMFJQQRNQ-SFTDATJTSA-N
MW422.58 g/mol
LogP4.45
Rot. Bonds6

About N-(2-methylphenyl)-3-[(4R,5R)-4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl]propanamide

N-(2-methylphenyl)-3-[(4R,5R)-4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl]propanamide (PubChem CID 100720073) has the molecular formula C22H22N4OS2 and a molecular weight of 422.58 g/mol. Its IUPAC name is N-(2-methylphenyl)-3-[(4R,5R)-4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl]propanamide.

Molecular Properties

Compound NameN-(2-methylphenyl)-3-[(4R,5R)-4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl]propanamide
PubChem CID100720073
Molecular FormulaC22H22N4OS2
Molecular Weight422.58 g/mol
Exact Mass422.12
IUPAC NameN-(2-methylphenyl)-3-[(4R,5R)-4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl]propanamide
SMILESCc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccs1
InChIInChI=1S/C22H22N4OS2/c1-15-7-2-3-8-16(15)24-19(27)11-13-26-21(18-10-6-14-29-18)20(25-22(26)28)17-9-4-5-12-23-17/h2-10,12,14,20-21H,11,13H2,1H3,(H,24,27)(H,25,28)/t20-,21-/m0/s1
InChIKeyWJAGTFMFJQQRNQ-SFTDATJTSA-N
XLogP4.45
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.58
LogP ≤ 54.45
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

N-(2-methylphenyl)-3-[(4R,5S)-4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl]propanamide
CID 100720090
N-(2,5-dimethylphenyl)-3-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl]propanamide
CID 100701997
3-[5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide
CID 133209572
3-[(4R,5S)-5-(5-chlorothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide
CID 100720199
N-(2-methylphenyl)-3-[5-(1-methylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 133209676
N-(2-methylphenyl)-3-[(4R,5S)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100725964
N-(2-methylphenyl)-3-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]propanamide
CID 100721711
methyl 4-(4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl)butanoate
CID 133155440
N-(2-methylphenyl)-3-[(4R,5S)-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100720824
N-(2-methylphenyl)-3-[(4S,5S)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100724052
N-(2-ethylphenyl)-3-[(4R,5R)-5-(5-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100671966
3-[(4S,5S)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide
CID 100721592

Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-3-[(4R,5R)-4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl]propanamide?
The IUPAC name of N-(2-methylphenyl)-3-[(4R,5R)-4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl]propanamide (CID 100720073) is N-(2-methylphenyl)-3-[(4R,5R)-4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl]propanamide.
What is the SMILES notation for N-(2-methylphenyl)-3-[(4R,5R)-4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl]propanamide?
The canonical SMILES for N-(2-methylphenyl)-3-[(4R,5R)-4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl]propanamide is Cc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccs1.
What is the InChIKey of N-(2-methylphenyl)-3-[(4R,5R)-4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl]propanamide?
The InChIKey is WJAGTFMFJQQRNQ-SFTDATJTSA-N. The full InChI is InChI=1S/C22H22N4OS2/c1-15-7-2-3-8-16(15)24-19(27)11-13-26-21(18-10-6-14-29-18)20(25-22(26)28)17-9-4-5-12-23-17/h2-10,12,14,20-21H,11,13H2,1H3,(H,24,27)(H,25,28)/t20-,21-/m0/s1.
What are the key properties of N-(2-methylphenyl)-3-[(4R,5R)-4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl]propanamide?
N-(2-methylphenyl)-3-[(4R,5R)-4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl]propanamide has a molecular weight of 422.58 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-3-[(4R,5R)-4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl]propanamide is sourced from PubChem (CID 100720073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).