4-[[[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]carbamoylamino]methyl]-N-(1-methylpiperidin-4-yl)benzamide

C28H35N5O3S — CID 171407650

About 4-[[[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]carbamoylamino]methyl]-N-(1-methylpiperidin-4-yl)benzamide

4-[[[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]carbamoylamino]methyl]-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 171407650) has the molecular formula C28H35N5O3S and a molecular weight of 521.69 g/mol. Its IUPAC name is 4-[[[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]carbamoylamino]methyl]-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

• Compound Name: 4-[[[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]carbamoylamino]methyl]-N-(1-methylpiperidin-4-yl)benzamide
• PubChem CID: 171407650
• Molecular Formula: C28H35N5O3S
• Molecular Weight: 521.69 g/mol
• Exact Mass: 521.25
• IUPAC Name: 4-[[[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]carbamoylamino]methyl]-N-(1-methylpiperidin-4-yl)benzamide
• SMILES: COc1ccc(C(C)(C)c2csc(NC(=O)NCc3ccc(C(=O)NC4CCN(C)CC4)cc3)n2)cc1
• InChI: InChI=1S/C28H35N5O3S/c1-28(2,21-9-11-23(36-4)12-10-21)24-18-37-27(31-24)32-26(35)29-17-19-5-7-20(8-6-19)25(34)30-22-13-15-33(3)16-14-22/h5-12,18,22H,13-17H2,1-4H3,(H,30,34)(H2,29,31,32,35)
• InChIKey: YWUUYNPJOQLWOM-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 95.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.69
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]carbamoylamino]methyl]-N-(1-methylpiperidin-4-yl)benzamide?

The IUPAC name of 4-[[[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]carbamoylamino]methyl]-N-(1-methylpiperidin-4-yl)benzamide (CID 171407650) is 4-[[[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]carbamoylamino]methyl]-N-(1-methylpiperidin-4-yl)benzamide.

What is the SMILES notation for 4-[[[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]carbamoylamino]methyl]-N-(1-methylpiperidin-4-yl)benzamide?

The canonical SMILES for 4-[[[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]carbamoylamino]methyl]-N-(1-methylpiperidin-4-yl)benzamide is COc1ccc(C(C)(C)c2csc(NC(=O)NCc3ccc(C(=O)NC4CCN(C)CC4)cc3)n2)cc1.

What is the InChIKey of 4-[[[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]carbamoylamino]methyl]-N-(1-methylpiperidin-4-yl)benzamide?

The InChIKey is YWUUYNPJOQLWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O3S/c1-28(2,21-9-11-23(36-4)12-10-21)24-18-37-27(31-24)32-26(35)29-17-19-5-7-20(8-6-19)25(34)30-22-13-15-33(3)16-14-22/h5-12,18,22H,13-17H2,1-4H3,(H,30,34)(H2,29,31,32,35).

What are the key properties of 4-[[[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]carbamoylamino]methyl]-N-(1-methylpiperidin-4-yl)benzamide?

4-[[[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]carbamoylamino]methyl]-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 521.69 g/mol, XLogP of 4.62, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]carbamoylamino]methyl]-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 171407650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).