5-[4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide

C26H29N5O4S — CID 46330813

About 5-[4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide

5-[4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46330813) has the molecular formula C26H29N5O4S and a molecular weight of 507.62 g/mol. Its IUPAC name is 5-[4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 46330813
• Molecular Formula: C26H29N5O4S
• Molecular Weight: 507.62 g/mol
• Exact Mass: 507.19
• IUPAC Name: 5-[4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
• SMILES: COc1ccc(CNC(=O)CC2CCN(C(=O)c3nnc(C(=O)Nc4ccc(C)cc4)s3)CC2)cc1
• InChI: InChI=1S/C26H29N5O4S/c1-17-3-7-20(8-4-17)28-23(33)24-29-30-25(36-24)26(34)31-13-11-18(12-14-31)15-22(32)27-16-19-5-9-21(35-2)10-6-19/h3-10,18H,11-16H2,1-2H3,(H,27,32)(H,28,33)
• InChIKey: VRZFMPNYVTXUHO-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 113.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.62
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?

The IUPAC name of 5-[4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide (CID 46330813) is 5-[4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide.

What is the SMILES notation for 5-[4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?

The canonical SMILES for 5-[4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide is COc1ccc(CNC(=O)CC2CCN(C(=O)c3nnc(C(=O)Nc4ccc(C)cc4)s3)CC2)cc1.

What is the InChIKey of 5-[4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?

The InChIKey is VRZFMPNYVTXUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4S/c1-17-3-7-20(8-4-17)28-23(33)24-29-30-25(36-24)26(34)31-13-11-18(12-14-31)15-22(32)27-16-19-5-9-21(35-2)10-6-19/h3-10,18H,11-16H2,1-2H3,(H,27,32)(H,28,33).

What are the key properties of 5-[4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?

5-[4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 507.62 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46330813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).