N-(2,5-dimethylphenyl)-3-[(4S,5R)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide

C24H27N5OS — CID 100707466

IUPACN-(2,5-dimethylphenyl)-3-[(4S,5R)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
SMILESCc1ccc(C)c(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(C)c2)c1
InChIInChI=1S/C24H27N5OS/c1-16-7-8-17(2)20(14-16)26-21(30)10-13-29-23(18-9-12-28(3)15-18)22(27-24(29)31)19-6-4-5-11-25-19/h4-9,11-12,14-15,22-23H,10,13H2,1-3H3,(H,26,30)(H,27,31)/t22-,23-/m1/s1
InChIKeyJMXZNYAGXBIIIF-DHIUTWEWSA-N
MW433.58 g/mol
LogP4.04
Rot. Bonds6

About N-(2,5-dimethylphenyl)-3-[(4S,5R)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide

N-(2,5-dimethylphenyl)-3-[(4S,5R)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (PubChem CID 100707466) has the molecular formula C24H27N5OS and a molecular weight of 433.58 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-3-[(4S,5R)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-3-[(4S,5R)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
PubChem CID100707466
Molecular FormulaC24H27N5OS
Molecular Weight433.58 g/mol
Exact Mass433.19
IUPAC NameN-(2,5-dimethylphenyl)-3-[(4S,5R)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
SMILESCc1ccc(C)c(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(C)c2)c1
InChIInChI=1S/C24H27N5OS/c1-16-7-8-17(2)20(14-16)26-21(30)10-13-29-23(18-9-12-28(3)15-18)22(27-24(29)31)19-6-4-5-11-25-19/h4-9,11-12,14-15,22-23H,10,13H2,1-3H3,(H,26,30)(H,27,31)/t22-,23-/m1/s1
InChIKeyJMXZNYAGXBIIIF-DHIUTWEWSA-N
XLogP4.04
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 54.04
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-(2,5-dimethylphenyl)-3-[(4S,5R)-5-(1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100707571
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
N-(2-ethylphenyl)-3-[(4S,5R)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100678983
N-(2,5-dimethylphenyl)-3-[(4R,5R)-5-(5-methylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100701951
N-(2,5-dimethylphenyl)-3-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl]propanamide
CID 100701997
N-(4-fluorophenyl)-3-[(4R,5S)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100693856
3-[(4S,5S)-5-(5-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide
CID 100702166
N-(2,5-dimethylphenyl)-3-[(4S,5S)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100705819
3-[(4S,5S)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide
CID 100721592
N-(2,5-dimethylphenyl)-3-[(4S,5R)-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100706486
N-(2,5-dimethylphenyl)-3-[4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 133209098

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-3-[(4S,5R)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?
The IUPAC name of N-(2,5-dimethylphenyl)-3-[(4S,5R)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (CID 100707466) is N-(2,5-dimethylphenyl)-3-[(4S,5R)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-3-[(4S,5R)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-3-[(4S,5R)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(C)c2)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-3-[(4S,5R)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?
The InChIKey is JMXZNYAGXBIIIF-DHIUTWEWSA-N. The full InChI is InChI=1S/C24H27N5OS/c1-16-7-8-17(2)20(14-16)26-21(30)10-13-29-23(18-9-12-28(3)15-18)22(27-24(29)31)19-6-4-5-11-25-19/h4-9,11-12,14-15,22-23H,10,13H2,1-3H3,(H,26,30)(H,27,31)/t22-,23-/m1/s1.
What are the key properties of N-(2,5-dimethylphenyl)-3-[(4S,5R)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?
N-(2,5-dimethylphenyl)-3-[(4S,5R)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide has a molecular weight of 433.58 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-3-[(4S,5R)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is sourced from PubChem (CID 100707466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).