1-[4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methyl-4-(2-methylphenyl)pyrazole-5-carbaldehyde;(1-methylpiperidin-4-yl)methanamine

C31H37Cl2N5OS2 — CID 145200574

About 1-[4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methyl-4-(2-methylphenyl)pyrazole-5-carbaldehyde;(1-methylpiperidin-4-yl)methanamine

1-[4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methyl-4-(2-methylphenyl)pyrazole-5-carbaldehyde;(1-methylpiperidin-4-yl)methanamine (PubChem CID 145200574) has the molecular formula C31H37Cl2N5OS2 and a molecular weight of 630.71 g/mol. Its IUPAC name is 1-[4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methyl-4-(2-methylphenyl)pyrazole-5-carbaldehyde;(1-methylpiperidin-4-yl)methanamine.

Molecular Properties

• Compound Name: 1-[4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methyl-4-(2-methylphenyl)pyrazole-5-carbaldehyde;(1-methylpiperidin-4-yl)methanamine
• PubChem CID: 145200574
• Molecular Formula: C31H37Cl2N5OS2
• Molecular Weight: 630.71 g/mol
• Exact Mass: 629.18
• IUPAC Name: 1-[4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methyl-4-(2-methylphenyl)pyrazole-5-carbaldehyde;(1-methylpiperidin-4-yl)methanamine
• SMILES: CN1CCC(CN)CC1.Cc1ccccc1-c1c(C)nn(-c2nc(-c3ccc(Cl)c(Cl)c3)c(SC(C)C)s2)c1C=O
• InChI: InChI=1S/C24H21Cl2N3OS2.C7H16N2/c1-13(2)31-23-22(16-9-10-18(25)19(26)11-16)27-24(32-23)29-20(12-30)21(15(4)28-29)17-8-6-5-7-14(17)3;1-9-4-2-7(6-8)3-5-9/h5-13H,1-4H3;7H,2-6,8H2,1H3
• InChIKey: HHLWRVKMTZBTNU-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 77.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.71
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methyl-4-(2-methylphenyl)pyrazole-5-carbaldehyde;(1-methylpiperidin-4-yl)methanamine?

The IUPAC name of 1-[4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methyl-4-(2-methylphenyl)pyrazole-5-carbaldehyde;(1-methylpiperidin-4-yl)methanamine (CID 145200574) is 1-[4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methyl-4-(2-methylphenyl)pyrazole-5-carbaldehyde;(1-methylpiperidin-4-yl)methanamine.

What is the SMILES notation for 1-[4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methyl-4-(2-methylphenyl)pyrazole-5-carbaldehyde;(1-methylpiperidin-4-yl)methanamine?

The canonical SMILES for 1-[4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methyl-4-(2-methylphenyl)pyrazole-5-carbaldehyde;(1-methylpiperidin-4-yl)methanamine is CN1CCC(CN)CC1.Cc1ccccc1-c1c(C)nn(-c2nc(-c3ccc(Cl)c(Cl)c3)c(SC(C)C)s2)c1C=O.

What is the InChIKey of 1-[4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methyl-4-(2-methylphenyl)pyrazole-5-carbaldehyde;(1-methylpiperidin-4-yl)methanamine?

The InChIKey is HHLWRVKMTZBTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N3OS2.C7H16N2/c1-13(2)31-23-22(16-9-10-18(25)19(26)11-16)27-24(32-23)29-20(12-30)21(15(4)28-29)17-8-6-5-7-14(17)3;1-9-4-2-7(6-8)3-5-9/h5-13H,1-4H3;7H,2-6,8H2,1H3.

What are the key properties of 1-[4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methyl-4-(2-methylphenyl)pyrazole-5-carbaldehyde;(1-methylpiperidin-4-yl)methanamine?

1-[4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methyl-4-(2-methylphenyl)pyrazole-5-carbaldehyde;(1-methylpiperidin-4-yl)methanamine has a molecular weight of 630.71 g/mol, XLogP of 8.19, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methyl-4-(2-methylphenyl)pyrazole-5-carbaldehyde;(1-methylpiperidin-4-yl)methanamine is sourced from PubChem (CID 145200574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).