(4S,5R)-1-(3-chloro-4-methoxyphenyl)-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione

C24H25ClN4O2S — CID 100511677

IUPAC(4S,5R)-1-(3-chloro-4-methoxyphenyl)-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
SMILESCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C[C@@H]2CCCO2)cc1Cl
InChIInChI=1S/C24H25ClN4O2S/c1-30-21-10-9-16(14-18(21)25)29-23(22(27-24(29)32)19-7-2-3-11-26-19)20-8-4-12-28(20)15-17-6-5-13-31-17/h2-4,7-12,14,17,22-23H,5-6,13,15H2,1H3,(H,27,32)/t17-,22+,23-/m0/s1
InChIKeyFJPKQZGDDWIPIK-IMRHEYAYSA-N
MW469.01 g/mol
LogP4.90
Rot. Bonds6

About (4S,5R)-1-(3-chloro-4-methoxyphenyl)-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione

(4S,5R)-1-(3-chloro-4-methoxyphenyl)-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100511677) has the molecular formula C24H25ClN4O2S and a molecular weight of 469.01 g/mol. Its IUPAC name is (4S,5R)-1-(3-chloro-4-methoxyphenyl)-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name(4S,5R)-1-(3-chloro-4-methoxyphenyl)-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID100511677
Molecular FormulaC24H25ClN4O2S
Molecular Weight469.01 g/mol
Exact Mass468.14
IUPAC Name(4S,5R)-1-(3-chloro-4-methoxyphenyl)-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
SMILESCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C[C@@H]2CCCO2)cc1Cl
InChIInChI=1S/C24H25ClN4O2S/c1-30-21-10-9-16(14-18(21)25)29-23(22(27-24(29)32)19-7-2-3-11-26-19)20-8-4-12-28(20)15-17-6-5-13-31-17/h2-4,7-12,14,17,22-23H,5-6,13,15H2,1H3,(H,27,32)/t17-,22+,23-/m0/s1
InChIKeyFJPKQZGDDWIPIK-IMRHEYAYSA-N
XLogP4.90
TPSA51.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.01
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-methoxy-5-[(4S,5S)-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
CID 125065821
N-[2-methoxy-5-[(4S,5S)-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
CID 100591957
N-[2-methoxy-4-[(4R,5R)-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
CID 100625711
1-(2,5-dimethoxyphenyl)-5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133223812
(4R,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100517652
2-methoxy-N-[2-methoxy-5-[5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
CID 133243635
(4S,5S)-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-1-(4-propan-2-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 125077323
(4S,5R)-1-(3,5-dimethylphenyl)-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 125080668
1-(4-hydroxyphenyl)-5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133156310
5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-1-(4-phenoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133183367
N-[2-chloro-4-[5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide
CID 133242582
(4S,5R)-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100598037

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-1-(3-chloro-4-methoxyphenyl)-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of (4S,5R)-1-(3-chloro-4-methoxyphenyl)-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 100511677) is (4S,5R)-1-(3-chloro-4-methoxyphenyl)-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for (4S,5R)-1-(3-chloro-4-methoxyphenyl)-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for (4S,5R)-1-(3-chloro-4-methoxyphenyl)-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C[C@@H]2CCCO2)cc1Cl.
What is the InChIKey of (4S,5R)-1-(3-chloro-4-methoxyphenyl)-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is FJPKQZGDDWIPIK-IMRHEYAYSA-N. The full InChI is InChI=1S/C24H25ClN4O2S/c1-30-21-10-9-16(14-18(21)25)29-23(22(27-24(29)32)19-7-2-3-11-26-19)20-8-4-12-28(20)15-17-6-5-13-31-17/h2-4,7-12,14,17,22-23H,5-6,13,15H2,1H3,(H,27,32)/t17-,22+,23-/m0/s1.
What are the key properties of (4S,5R)-1-(3-chloro-4-methoxyphenyl)-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?
(4S,5R)-1-(3-chloro-4-methoxyphenyl)-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 469.01 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-1-(3-chloro-4-methoxyphenyl)-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100511677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).