2-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide

C29H27ClN4O3S — CID 59786378

About 2-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide

2-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 59786378) has the molecular formula C29H27ClN4O3S and a molecular weight of 547.08 g/mol. Its IUPAC name is 2-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 59786378
• Molecular Formula: C29H27ClN4O3S
• Molecular Weight: 547.08 g/mol
• Exact Mass: 546.15
• IUPAC Name: 2-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide
• SMILES: O=C1CN(Cc2ccc(NC(=O)c3csc(Cc4cc(Cl)ccc4OCc4ccccc4)n3)cc2)CCN1
• InChI: InChI=1S/C29H27ClN4O3S/c30-23-8-11-26(37-18-21-4-2-1-3-5-21)22(14-23)15-28-33-25(19-38-28)29(36)32-24-9-6-20(7-10-24)16-34-13-12-31-27(35)17-34/h1-11,14,19H,12-13,15-18H2,(H,31,35)(H,32,36)
• InChIKey: PSCJYEWWUNLVLU-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.08
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide (CID 59786378) is 2-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide is O=C1CN(Cc2ccc(NC(=O)c3csc(Cc4cc(Cl)ccc4OCc4ccccc4)n3)cc2)CCN1.

What is the InChIKey of 2-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide?

The InChIKey is PSCJYEWWUNLVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN4O3S/c30-23-8-11-26(37-18-21-4-2-1-3-5-21)22(14-23)15-28-33-25(19-38-28)29(36)32-24-9-6-20(7-10-24)16-34-13-12-31-27(35)17-34/h1-11,14,19H,12-13,15-18H2,(H,31,35)(H,32,36).

What are the key properties of 2-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide?

2-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 547.08 g/mol, XLogP of 5.15, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59786378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).