3-[(4R,5R)-5-(3-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide

C22H22N4OS2 — CID 100664788

IUPAC3-[(4R,5R)-5-(3-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide
SMILESCc1ccsc1[C@H]1[C@H](c2ccccn2)NC(=S)N1CCC(=O)Nc1ccccc1
InChIInChI=1S/C22H22N4OS2/c1-15-11-14-29-21(15)20-19(17-9-5-6-12-23-17)25-22(28)26(20)13-10-18(27)24-16-7-3-2-4-8-16/h2-9,11-12,14,19-20H,10,13H2,1H3,(H,24,27)(H,25,28)/t19-,20+/m0/s1
InChIKeyLNNTWIQAVRUIPC-VQTJNVASSA-N
MW422.58 g/mol
LogP4.45
Rot. Bonds6

About 3-[(4R,5R)-5-(3-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide

3-[(4R,5R)-5-(3-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide (PubChem CID 100664788) has the molecular formula C22H22N4OS2 and a molecular weight of 422.58 g/mol. Its IUPAC name is 3-[(4R,5R)-5-(3-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide.

Molecular Properties

Compound Name3-[(4R,5R)-5-(3-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide
PubChem CID100664788
Molecular FormulaC22H22N4OS2
Molecular Weight422.58 g/mol
Exact Mass422.12
IUPAC Name3-[(4R,5R)-5-(3-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide
SMILESCc1ccsc1[C@H]1[C@H](c2ccccn2)NC(=S)N1CCC(=O)Nc1ccccc1
InChIInChI=1S/C22H22N4OS2/c1-15-11-14-29-21(15)20-19(17-9-5-6-12-23-17)25-22(28)26(20)13-10-18(27)24-16-7-3-2-4-8-16/h2-9,11-12,14,19-20H,10,13H2,1H3,(H,24,27)(H,25,28)/t19-,20+/m0/s1
InChIKeyLNNTWIQAVRUIPC-VQTJNVASSA-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

3-[5-(3-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide
CID 133208436
N-(4-methylphenyl)-3-[(4S,5R)-5-(3-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100679836
2-[(4R,5S)-5-(3-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
CID 100655423
methyl 3-[5-(3-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate
CID 133155601
3-[5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide
CID 133244416
3-[(4R,5R)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide
CID 100671244
3-[(4S,5R)-5-(1-ethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide
CID 100671031
3-[(4R,5S)-5-(1-methylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide
CID 100668805
N-phenyl-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]propanamide
CID 100666821
N-phenyl-3-[(4S,5S)-5-(5-phenylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100669949
N-phenyl-3-[5-(5-phenylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 133208560
N-(4-fluorophenyl)-3-[(4S,5R)-5-(5-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100687069

Frequently Asked Questions

What is the IUPAC name of 3-[(4R,5R)-5-(3-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide?
The IUPAC name of 3-[(4R,5R)-5-(3-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide (CID 100664788) is 3-[(4R,5R)-5-(3-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide.
What is the SMILES notation for 3-[(4R,5R)-5-(3-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide?
The canonical SMILES for 3-[(4R,5R)-5-(3-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide is Cc1ccsc1[C@H]1[C@H](c2ccccn2)NC(=S)N1CCC(=O)Nc1ccccc1.
What is the InChIKey of 3-[(4R,5R)-5-(3-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide?
The InChIKey is LNNTWIQAVRUIPC-VQTJNVASSA-N. The full InChI is InChI=1S/C22H22N4OS2/c1-15-11-14-29-21(15)20-19(17-9-5-6-12-23-17)25-22(28)26(20)13-10-18(27)24-16-7-3-2-4-8-16/h2-9,11-12,14,19-20H,10,13H2,1H3,(H,24,27)(H,25,28)/t19-,20+/m0/s1.
What are the key properties of 3-[(4R,5R)-5-(3-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide?
3-[(4R,5R)-5-(3-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide 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 3-[(4R,5R)-5-(3-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide is sourced from PubChem (CID 100664788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).