N-[(2,4-dichlorophenyl)methyl]-2-[[4-[2-(2-oxopyrrolidin-1-yl)propanoyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide

C23H27Cl2N5O3S — CID 118112608

About N-[(2,4-dichlorophenyl)methyl]-2-[[4-[2-(2-oxopyrrolidin-1-yl)propanoyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide

N-[(2,4-dichlorophenyl)methyl]-2-[[4-[2-(2-oxopyrrolidin-1-yl)propanoyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide (PubChem CID 118112608) has the molecular formula C23H27Cl2N5O3S and a molecular weight of 524.47 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-2-[[4-[2-(2-oxopyrrolidin-1-yl)propanoyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2,4-dichlorophenyl)methyl]-2-[[4-[2-(2-oxopyrrolidin-1-yl)propanoyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 118112608
• Molecular Formula: C23H27Cl2N5O3S
• Molecular Weight: 524.47 g/mol
• Exact Mass: 523.12
• IUPAC Name: N-[(2,4-dichlorophenyl)methyl]-2-[[4-[2-(2-oxopyrrolidin-1-yl)propanoyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide
• SMILES: CC(C(=O)N1CCN(Cc2ncc(C(=O)NCc3ccc(Cl)cc3Cl)s2)CC1)N1CCCC1=O
• InChI: InChI=1S/C23H27Cl2N5O3S/c1-15(30-6-2-3-21(30)31)23(33)29-9-7-28(8-10-29)14-20-26-13-19(34-20)22(32)27-12-16-4-5-17(24)11-18(16)25/h4-5,11,13,15H,2-3,6-10,12,14H2,1H3,(H,27,32)
• InChIKey: BWSDPXVHBJXAGQ-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 85.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.47
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methyl]-2-[[4-[2-(2-oxopyrrolidin-1-yl)propanoyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-2-[[4-[2-(2-oxopyrrolidin-1-yl)propanoyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide (CID 118112608) is N-[(2,4-dichlorophenyl)methyl]-2-[[4-[2-(2-oxopyrrolidin-1-yl)propanoyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]-2-[[4-[2-(2-oxopyrrolidin-1-yl)propanoyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-2-[[4-[2-(2-oxopyrrolidin-1-yl)propanoyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide is CC(C(=O)N1CCN(Cc2ncc(C(=O)NCc3ccc(Cl)cc3Cl)s2)CC1)N1CCCC1=O.

What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]-2-[[4-[2-(2-oxopyrrolidin-1-yl)propanoyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide?

The InChIKey is BWSDPXVHBJXAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2N5O3S/c1-15(30-6-2-3-21(30)31)23(33)29-9-7-28(8-10-29)14-20-26-13-19(34-20)22(32)27-12-16-4-5-17(24)11-18(16)25/h4-5,11,13,15H,2-3,6-10,12,14H2,1H3,(H,27,32).

What are the key properties of N-[(2,4-dichlorophenyl)methyl]-2-[[4-[2-(2-oxopyrrolidin-1-yl)propanoyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide?

N-[(2,4-dichlorophenyl)methyl]-2-[[4-[2-(2-oxopyrrolidin-1-yl)propanoyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 524.47 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,4-dichlorophenyl)methyl]-2-[[4-[2-(2-oxopyrrolidin-1-yl)propanoyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 118112608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).