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

C22H27Cl2N5O3S — CID 118112701

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

N-[(2,4-dichlorophenyl)methyl]-2-[[4-[2-(3-hydroxypyrrolidin-1-yl)acetyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide (PubChem CID 118112701) has the molecular formula C22H27Cl2N5O3S and a molecular weight of 512.46 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-2-[[4-[2-(3-hydroxypyrrolidin-1-yl)acetyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2,4-dichlorophenyl)methyl]-2-[[4-[2-(3-hydroxypyrrolidin-1-yl)acetyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 118112701
• Molecular Formula: C22H27Cl2N5O3S
• Molecular Weight: 512.46 g/mol
• Exact Mass: 511.12
• IUPAC Name: N-[(2,4-dichlorophenyl)methyl]-2-[[4-[2-(3-hydroxypyrrolidin-1-yl)acetyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide
• SMILES: O=C(NCc1ccc(Cl)cc1Cl)c1cnc(CN2CCN(C(=O)CN3CCC(O)C3)CC2)s1
• InChI: InChI=1S/C22H27Cl2N5O3S/c23-16-2-1-15(18(24)9-16)10-26-22(32)19-11-25-20(33-19)13-27-5-7-29(8-6-27)21(31)14-28-4-3-17(30)12-28/h1-2,9,11,17,30H,3-8,10,12-14H2,(H,26,32)
• InChIKey: VGPDUYGWFWPBFB-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 89.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.46
LogP ≤ 5	2.09
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-(3-hydroxypyrrolidin-1-yl)acetyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-2-[[4-[2-(3-hydroxypyrrolidin-1-yl)acetyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide (CID 118112701) is N-[(2,4-dichlorophenyl)methyl]-2-[[4-[2-(3-hydroxypyrrolidin-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-(3-hydroxypyrrolidin-1-yl)acetyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-2-[[4-[2-(3-hydroxypyrrolidin-1-yl)acetyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide is O=C(NCc1ccc(Cl)cc1Cl)c1cnc(CN2CCN(C(=O)CN3CCC(O)C3)CC2)s1.

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

The InChIKey is VGPDUYGWFWPBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl2N5O3S/c23-16-2-1-15(18(24)9-16)10-26-22(32)19-11-25-20(33-19)13-27-5-7-29(8-6-27)21(31)14-28-4-3-17(30)12-28/h1-2,9,11,17,30H,3-8,10,12-14H2,(H,26,32).

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

N-[(2,4-dichlorophenyl)methyl]-2-[[4-[2-(3-hydroxypyrrolidin-1-yl)acetyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 512.46 g/mol, XLogP of 2.09, 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-(3-hydroxypyrrolidin-1-yl)acetyl]piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 118112701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).