2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-[6-(dimethylamino)-3-pyridinyl]propanoic acid

C24H28Cl2N4O2S — CID 156850150

About 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-[6-(dimethylamino)-3-pyridinyl]propanoic acid

2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-[6-(dimethylamino)-3-pyridinyl]propanoic acid (PubChem CID 156850150) has the molecular formula C24H28Cl2N4O2S and a molecular weight of 507.49 g/mol. Its IUPAC name is 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-[6-(dimethylamino)-3-pyridinyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-[6-(dimethylamino)-3-pyridinyl]propanoic acid
• PubChem CID: 156850150
• Molecular Formula: C24H28Cl2N4O2S
• Molecular Weight: 507.49 g/mol
• Exact Mass: 506.13
• IUPAC Name: 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-[6-(dimethylamino)-3-pyridinyl]propanoic acid
• SMILES: CC(C)Cc1sc(NCC(Cc2ccc(N(C)C)nc2)C(=O)O)nc1-c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C24H28Cl2N4O2S/c1-14(2)9-20-22(16-6-7-18(25)19(26)11-16)29-24(33-20)28-13-17(23(31)32)10-15-5-8-21(27-12-15)30(3)4/h5-8,11-12,14,17H,9-10,13H2,1-4H3,(H,28,29)(H,31,32)
• InChIKey: AQYOSSRPMRJESU-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 78.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.49
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-[6-(dimethylamino)-3-pyridinyl]propanoic acid?

The IUPAC name of 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-[6-(dimethylamino)-3-pyridinyl]propanoic acid (CID 156850150) is 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-[6-(dimethylamino)-3-pyridinyl]propanoic acid.

What is the SMILES notation for 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-[6-(dimethylamino)-3-pyridinyl]propanoic acid?

The canonical SMILES for 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-[6-(dimethylamino)-3-pyridinyl]propanoic acid is CC(C)Cc1sc(NCC(Cc2ccc(N(C)C)nc2)C(=O)O)nc1-c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-[6-(dimethylamino)-3-pyridinyl]propanoic acid?

The InChIKey is AQYOSSRPMRJESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2N4O2S/c1-14(2)9-20-22(16-6-7-18(25)19(26)11-16)29-24(33-20)28-13-17(23(31)32)10-15-5-8-21(27-12-15)30(3)4/h5-8,11-12,14,17H,9-10,13H2,1-4H3,(H,28,29)(H,31,32).

What are the key properties of 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-[6-(dimethylamino)-3-pyridinyl]propanoic acid?

2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-[6-(dimethylamino)-3-pyridinyl]propanoic acid has a molecular weight of 507.49 g/mol, XLogP of 6.13, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-[6-(dimethylamino)-3-pyridinyl]propanoic acid is sourced from PubChem (CID 156850150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).