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

C22H27N5O4S — CID 92890782

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

N-(4-methoxyphenyl)-5-[(3S)-3-(piperidine-1-carbonyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 92890782) has the molecular formula C22H27N5O4S and a molecular weight of 457.56 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-5-[(3S)-3-(piperidine-1-carbonyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-(4-methoxyphenyl)-5-[(3S)-3-(piperidine-1-carbonyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 92890782
• Molecular Formula: C22H27N5O4S
• Molecular Weight: 457.56 g/mol
• Exact Mass: 457.18
• IUPAC Name: N-(4-methoxyphenyl)-5-[(3S)-3-(piperidine-1-carbonyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
• SMILES: COc1ccc(NC(=O)c2nnc(C(=O)N3CCC[C@H](C(=O)N4CCCCC4)C3)s2)cc1
• InChI: InChI=1S/C22H27N5O4S/c1-31-17-9-7-16(8-10-17)23-18(28)19-24-25-20(32-19)22(30)27-13-5-6-15(14-27)21(29)26-11-3-2-4-12-26/h7-10,15H,2-6,11-14H2,1H3,(H,23,28)/t15-/m0/s1
• InChIKey: MLOAITSJMHOGHH-HNNXBMFYSA-N
• XLogP: 2.66
• TPSA: 104.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.56
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(4-methoxyphenyl)-5-[(3S)-3-(piperidine-1-carbonyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide (CID 92890782) is N-(4-methoxyphenyl)-5-[(3S)-3-(piperidine-1-carbonyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide.

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

The canonical SMILES for N-(4-methoxyphenyl)-5-[(3S)-3-(piperidine-1-carbonyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide is COc1ccc(NC(=O)c2nnc(C(=O)N3CCC[C@H](C(=O)N4CCCCC4)C3)s2)cc1.

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

The InChIKey is MLOAITSJMHOGHH-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H27N5O4S/c1-31-17-9-7-16(8-10-17)23-18(28)19-24-25-20(32-19)22(30)27-13-5-6-15(14-27)21(29)26-11-3-2-4-12-26/h7-10,15H,2-6,11-14H2,1H3,(H,23,28)/t15-/m0/s1.

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

N-(4-methoxyphenyl)-5-[(3S)-3-(piperidine-1-carbonyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 457.56 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methoxyphenyl)-5-[(3S)-3-(piperidine-1-carbonyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 92890782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).