(3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide

C24H31N5O3S — CID 92901597

About (3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide

(3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide (PubChem CID 92901597) has the molecular formula C24H31N5O3S and a molecular weight of 469.61 g/mol. Its IUPAC name is (3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
• PubChem CID: 92901597
• Molecular Formula: C24H31N5O3S
• Molecular Weight: 469.61 g/mol
• Exact Mass: 469.21
• IUPAC Name: (3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
• SMILES: COc1ccc(CCNC(=O)[C@H]2CCCN(c3nnc(-n4c(C)ccc4C)s3)C2)cc1OC
• InChI: InChI=1S/C24H31N5O3S/c1-16-7-8-17(2)29(16)24-27-26-23(33-24)28-13-5-6-19(15-28)22(30)25-12-11-18-9-10-20(31-3)21(14-18)32-4/h7-10,14,19H,5-6,11-13,15H2,1-4H3,(H,25,30)/t19-/m0/s1
• InChIKey: RJNIUVQFQXEMCQ-IBGZPJMESA-N
• XLogP: 3.54
• TPSA: 81.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.61
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide?

The IUPAC name of (3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide (CID 92901597) is (3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide?

The canonical SMILES for (3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide is COc1ccc(CCNC(=O)[C@H]2CCCN(c3nnc(-n4c(C)ccc4C)s3)C2)cc1OC.

What is the InChIKey of (3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide?

The InChIKey is RJNIUVQFQXEMCQ-IBGZPJMESA-N. The full InChI is InChI=1S/C24H31N5O3S/c1-16-7-8-17(2)29(16)24-27-26-23(33-24)28-13-5-6-19(15-28)22(30)25-12-11-18-9-10-20(31-3)21(14-18)32-4/h7-10,14,19H,5-6,11-13,15H2,1-4H3,(H,25,30)/t19-/m0/s1.

What are the key properties of (3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide?

(3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide has a molecular weight of 469.61 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 92901597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).