(4R,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione

C30H30ClN5S — CID 100519813

IUPAC(4R,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCC1CCN(c2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@@H]3c3cccn3-c3ccccc3)cc2Cl)CC1
InChIInChI=1S/C30H30ClN5S/c1-21-14-18-34(19-15-21)26-13-12-23(20-24(26)31)36-29(28(33-30(36)37)25-10-5-6-16-32-25)27-11-7-17-35(27)22-8-3-2-4-9-22/h2-13,16-17,20-21,28-29H,14-15,18-19H2,1H3,(H,33,37)/t28-,29-/m0/s1
InChIKeyMSMPXEAKIPVQLB-VMPREFPWSA-N
MW528.13 g/mol
LogP6.94
Rot. Bonds5

About (4R,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione

(4R,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100519813) has the molecular formula C30H30ClN5S and a molecular weight of 528.13 g/mol. Its IUPAC name is (4R,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name(4R,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID100519813
Molecular FormulaC30H30ClN5S
Molecular Weight528.13 g/mol
Exact Mass527.19
IUPAC Name(4R,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCC1CCN(c2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@@H]3c3cccn3-c3ccccc3)cc2Cl)CC1
InChIInChI=1S/C30H30ClN5S/c1-21-14-18-34(19-15-21)26-13-12-23(20-24(26)31)36-29(28(33-30(36)37)25-10-5-6-16-32-25)27-11-7-17-35(27)22-8-3-2-4-9-22/h2-13,16-17,20-21,28-29H,14-15,18-19H2,1H3,(H,33,37)/t28-,29-/m0/s1
InChIKeyMSMPXEAKIPVQLB-VMPREFPWSA-N
XLogP6.94
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.13
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[1-(4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133241796
4-[2-[(4S,5R)-3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
CID 100520353
(4S,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[1-(3-chlorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100517365
(4S,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[1-(3-chlorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100517346
(4S,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100519944
(4R,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100519923
(4S,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100520028
(4S,5R)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100517272
methyl 4-[2-[(4S,5R)-3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
CID 100522002
(4R,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[1-(2-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100517329
(4R,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[1-(3-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100520392
(4R,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100519762

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of (4R,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione (CID 100519813) is (4R,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for (4R,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for (4R,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione is CC1CCN(c2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@@H]3c3cccn3-c3ccccc3)cc2Cl)CC1.
What is the InChIKey of (4R,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is MSMPXEAKIPVQLB-VMPREFPWSA-N. The full InChI is InChI=1S/C30H30ClN5S/c1-21-14-18-34(19-15-21)26-13-12-23(20-24(26)31)36-29(28(33-30(36)37)25-10-5-6-16-32-25)27-11-7-17-35(27)22-8-3-2-4-9-22/h2-13,16-17,20-21,28-29H,14-15,18-19H2,1H3,(H,33,37)/t28-,29-/m0/s1.
What are the key properties of (4R,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione?
(4R,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 528.13 g/mol, XLogP of 6.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100519813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).