2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-[4-(2-methylpropyl)phenyl]-1,3-thiazole

C28H29N3O2S2 — CID 40592916

IUPAC2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-[4-(2-methylpropyl)phenyl]-1,3-thiazole
SMILESCOc1ccc([C@H]2CC(c3cccs3)=NN2c2nc(-c3ccc(CC(C)C)cc3)cs2)cc1OC
InChIInChI=1S/C28H29N3O2S2/c1-18(2)14-19-7-9-20(10-8-19)23-17-35-28(29-23)31-24(16-22(30-31)27-6-5-13-34-27)21-11-12-25(32-3)26(15-21)33-4/h5-13,15,17-18,24H,14,16H2,1-4H3/t24-/m1/s1
InChIKeyVYAAINDWBWEPCP-XMMPIXPASA-N
MW503.69 g/mol
LogP7.44
Rot. Bonds8

About 2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-[4-(2-methylpropyl)phenyl]-1,3-thiazole

2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-[4-(2-methylpropyl)phenyl]-1,3-thiazole (PubChem CID 40592916) has the molecular formula C28H29N3O2S2 and a molecular weight of 503.69 g/mol. Its IUPAC name is 2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-[4-(2-methylpropyl)phenyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-[4-(2-methylpropyl)phenyl]-1,3-thiazole
PubChem CID40592916
Molecular FormulaC28H29N3O2S2
Molecular Weight503.69 g/mol
Exact Mass503.17
IUPAC Name2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-[4-(2-methylpropyl)phenyl]-1,3-thiazole
SMILESCOc1ccc([C@H]2CC(c3cccs3)=NN2c2nc(-c3ccc(CC(C)C)cc3)cs2)cc1OC
InChIInChI=1S/C28H29N3O2S2/c1-18(2)14-19-7-9-20(10-8-19)23-17-35-28(29-23)31-24(16-22(30-31)27-6-5-13-34-27)21-11-12-25(32-3)26(15-21)33-4/h5-13,15,17-18,24H,14,16H2,1-4H3/t24-/m1/s1
InChIKeyVYAAINDWBWEPCP-XMMPIXPASA-N
XLogP7.44
TPSA46.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.69
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(4-methoxyphenyl)-2-[(3S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole
CID 35413044
4-(4-fluorophenyl)-2-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole
CID 40786752
4-(4-chlorophenyl)-2-[(3S)-3-(4-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole
CID 35412863
2-[(3S)-3-(3,4-dimethoxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole
CID 41062889
2-[(3R)-3-(3,4-dimethoxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole
CID 41089511
4-(2,5-dimethoxyphenyl)-2-(3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl)-1,3-thiazole
CID 45151510
2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole
CID 7124956
4-(4-nitrophenyl)-2-[(3R)-3-(4-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole
CID 94036572
2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-naphthalen-2-yl-1,3-thiazole
CID 2858379
2-[5-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole
CID 4069475
4-(4-bromophenyl)-2-[3-(4-chlorophenyl)-5-(3-fluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole
CID 4129722
4-(2,5-dimethylphenyl)-2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole
CID 25287487

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-[4-(2-methylpropyl)phenyl]-1,3-thiazole?
The IUPAC name of 2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-[4-(2-methylpropyl)phenyl]-1,3-thiazole (CID 40592916) is 2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-[4-(2-methylpropyl)phenyl]-1,3-thiazole.
What is the SMILES notation for 2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-[4-(2-methylpropyl)phenyl]-1,3-thiazole?
The canonical SMILES for 2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-[4-(2-methylpropyl)phenyl]-1,3-thiazole is COc1ccc([C@H]2CC(c3cccs3)=NN2c2nc(-c3ccc(CC(C)C)cc3)cs2)cc1OC.
What is the InChIKey of 2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-[4-(2-methylpropyl)phenyl]-1,3-thiazole?
The InChIKey is VYAAINDWBWEPCP-XMMPIXPASA-N. The full InChI is InChI=1S/C28H29N3O2S2/c1-18(2)14-19-7-9-20(10-8-19)23-17-35-28(29-23)31-24(16-22(30-31)27-6-5-13-34-27)21-11-12-25(32-3)26(15-21)33-4/h5-13,15,17-18,24H,14,16H2,1-4H3/t24-/m1/s1.
What are the key properties of 2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-[4-(2-methylpropyl)phenyl]-1,3-thiazole?
2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-[4-(2-methylpropyl)phenyl]-1,3-thiazole has a molecular weight of 503.69 g/mol, XLogP of 7.44, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-[4-(2-methylpropyl)phenyl]-1,3-thiazole is sourced from PubChem (CID 40592916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).