(4R,5R)-1-[3-chloro-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione

C33H37ClN6S — CID 125077335

IUPAC(4R,5R)-1-[3-chloro-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
SMILESCc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N3C[C@H](C)C[C@@H](C)C3)c(Cl)c2)c(C)n1Cc1ccncc1
InChIInChI=1S/C33H37ClN6S/c1-21-15-22(2)19-38(18-21)30-9-8-26(17-28(30)34)40-32(31(37-33(40)41)29-7-5-6-12-36-29)27-16-23(3)39(24(27)4)20-25-10-13-35-14-11-25/h5-14,16-17,21-22,31-32H,15,18-20H2,1-4H3,(H,37,41)/t21-,22-,31+,32-/m1/s1
InChIKeyFLDYAEGEYZEETK-JYBFMWMBSA-N
MW585.22 g/mol
LogP7.26
Rot. Bonds6

About (4R,5R)-1-[3-chloro-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione

(4R,5R)-1-[3-chloro-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 125077335) has the molecular formula C33H37ClN6S and a molecular weight of 585.22 g/mol. Its IUPAC name is (4R,5R)-1-[3-chloro-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name(4R,5R)-1-[3-chloro-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID125077335
Molecular FormulaC33H37ClN6S
Molecular Weight585.22 g/mol
Exact Mass584.25
IUPAC Name(4R,5R)-1-[3-chloro-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
SMILESCc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N3C[C@H](C)C[C@@H](C)C3)c(Cl)c2)c(C)n1Cc1ccncc1
InChIInChI=1S/C33H37ClN6S/c1-21-15-22(2)19-38(18-21)30-9-8-26(17-28(30)34)40-32(31(37-33(40)41)29-7-5-6-12-36-29)27-16-23(3)39(24(27)4)20-25-10-13-35-14-11-25/h5-14,16-17,21-22,31-32H,15,18-20H2,1-4H3,(H,37,41)/t21-,22-,31+,32-/m1/s1
InChIKeyFLDYAEGEYZEETK-JYBFMWMBSA-N
XLogP7.26
TPSA49.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.22
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4R,5R)-1-[3-chloro-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S,5R)-5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100518101
1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133157517
(4S,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100516883
1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133157521
5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133157536
(4R,5R)-1-[3-chloro-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 125081564
(4R,5R)-1-[3-chloro-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 125080650
(4R,5R)-1-[3-chloro-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-5-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 125077366
1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-5-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133157485
(4R,5R)-1-[3-chloro-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-5-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 125079386
4-[3-[(4R,5R)-3-[3-chloro-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 125077857
5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-1-(3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133157979

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-1-[3-chloro-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of (4R,5R)-1-[3-chloro-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 125077335) is (4R,5R)-1-[3-chloro-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for (4R,5R)-1-[3-chloro-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for (4R,5R)-1-[3-chloro-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N3C[C@H](C)C[C@@H](C)C3)c(Cl)c2)c(C)n1Cc1ccncc1.
What is the InChIKey of (4R,5R)-1-[3-chloro-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is FLDYAEGEYZEETK-JYBFMWMBSA-N. The full InChI is InChI=1S/C33H37ClN6S/c1-21-15-22(2)19-38(18-21)30-9-8-26(17-28(30)34)40-32(31(37-33(40)41)29-7-5-6-12-36-29)27-16-23(3)39(24(27)4)20-25-10-13-35-14-11-25/h5-14,16-17,21-22,31-32H,15,18-20H2,1-4H3,(H,37,41)/t21-,22-,31+,32-/m1/s1.
What are the key properties of (4R,5R)-1-[3-chloro-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?
(4R,5R)-1-[3-chloro-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 585.22 g/mol, XLogP of 7.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-1-[3-chloro-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 125077335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).