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

C22H25Cl2N5O4S — CID 118112591

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

N-[(2,4-dichlorophenyl)methyl]-2-[[4-[2-[(4S)-4-hydroxy-2-oxopyrrolidin-1-yl]acetyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide (PubChem CID 118112591) has the molecular formula C22H25Cl2N5O4S and a molecular weight of 526.45 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-2-[[4-[2-[(4S)-4-hydroxy-2-oxopyrrolidin-1-yl]acetyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2,4-dichlorophenyl)methyl]-2-[[4-[2-[(4S)-4-hydroxy-2-oxopyrrolidin-1-yl]acetyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 118112591
• Molecular Formula: C22H25Cl2N5O4S
• Molecular Weight: 526.45 g/mol
• Exact Mass: 525.10
• IUPAC Name: N-[(2,4-dichlorophenyl)methyl]-2-[[4-[2-[(4S)-4-hydroxy-2-oxopyrrolidin-1-yl]acetyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide
• SMILES: O=C(NCc1ccc(Cl)cc1Cl)c1cnc(CN2CCN(C(=O)CN3C[C@@H](O)CC3=O)CC2)s1
• InChI: InChI=1S/C22H25Cl2N5O4S/c23-15-2-1-14(17(24)7-15)9-26-22(33)18-10-25-19(34-18)12-27-3-5-28(6-4-27)21(32)13-29-11-16(30)8-20(29)31/h1-2,7,10,16,30H,3-6,8-9,11-13H2,(H,26,33)/t16-/m0/s1
• InChIKey: PAGXTDJXHJKSGM-INIZCTEOSA-N
• XLogP: 1.62
• TPSA: 106.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.45
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-2-[[4-[2-[(4S)-4-hydroxy-2-oxopyrrolidin-1-yl]acetyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide (CID 118112591) is N-[(2,4-dichlorophenyl)methyl]-2-[[4-[2-[(4S)-4-hydroxy-2-oxopyrrolidin-1-yl]acetyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide.

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

The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-2-[[4-[2-[(4S)-4-hydroxy-2-oxopyrrolidin-1-yl]acetyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide is O=C(NCc1ccc(Cl)cc1Cl)c1cnc(CN2CCN(C(=O)CN3C[C@@H](O)CC3=O)CC2)s1.

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

The InChIKey is PAGXTDJXHJKSGM-INIZCTEOSA-N. The full InChI is InChI=1S/C22H25Cl2N5O4S/c23-15-2-1-14(17(24)7-15)9-26-22(33)18-10-25-19(34-18)12-27-3-5-28(6-4-27)21(32)13-29-11-16(30)8-20(29)31/h1-2,7,10,16,30H,3-6,8-9,11-13H2,(H,26,33)/t16-/m0/s1.

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

N-[(2,4-dichlorophenyl)methyl]-2-[[4-[2-[(4S)-4-hydroxy-2-oxopyrrolidin-1-yl]acetyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 526.45 g/mol, XLogP of 1.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,4-dichlorophenyl)methyl]-2-[[4-[2-[(4S)-4-hydroxy-2-oxopyrrolidin-1-yl]acetyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 118112591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).