ethyl (3S)-3-[(3-methoxyphenyl)methyl]-1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidine-3-carboxylate

C24H29N3O3S — CID 25371111

About ethyl (3S)-3-[(3-methoxyphenyl)methyl]-1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidine-3-carboxylate

ethyl (3S)-3-[(3-methoxyphenyl)methyl]-1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidine-3-carboxylate (PubChem CID 25371111) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is ethyl (3S)-3-[(3-methoxyphenyl)methyl]-1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3S)-3-[(3-methoxyphenyl)methyl]-1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidine-3-carboxylate
• PubChem CID: 25371111
• Molecular Formula: C24H29N3O3S
• Molecular Weight: 439.58 g/mol
• Exact Mass: 439.19
• IUPAC Name: ethyl (3S)-3-[(3-methoxyphenyl)methyl]-1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)[C@]1(Cc2cccc(OC)c2)CCCN(Cc2cccn2-c2nccs2)C1
• InChI: InChI=1S/C24H29N3O3S/c1-3-30-22(28)24(16-19-7-4-9-21(15-19)29-2)10-6-12-26(18-24)17-20-8-5-13-27(20)23-25-11-14-31-23/h4-5,7-9,11,13-15H,3,6,10,12,16-18H2,1-2H3/t24-/m0/s1
• InChIKey: MAZPNMZUYFHQQM-DEOSSOPVSA-N
• XLogP: 4.33
• TPSA: 56.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.58
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[(3-methoxyphenyl)methyl]-1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidine-3-carboxylate?

The IUPAC name of ethyl (3S)-3-[(3-methoxyphenyl)methyl]-1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidine-3-carboxylate (CID 25371111) is ethyl (3S)-3-[(3-methoxyphenyl)methyl]-1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidine-3-carboxylate.

What is the SMILES notation for ethyl (3S)-3-[(3-methoxyphenyl)methyl]-1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidine-3-carboxylate?

The canonical SMILES for ethyl (3S)-3-[(3-methoxyphenyl)methyl]-1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidine-3-carboxylate is CCOC(=O)[C@]1(Cc2cccc(OC)c2)CCCN(Cc2cccn2-c2nccs2)C1.

What is the InChIKey of ethyl (3S)-3-[(3-methoxyphenyl)methyl]-1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidine-3-carboxylate?

The InChIKey is MAZPNMZUYFHQQM-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-3-30-22(28)24(16-19-7-4-9-21(15-19)29-2)10-6-12-26(18-24)17-20-8-5-13-27(20)23-25-11-14-31-23/h4-5,7-9,11,13-15H,3,6,10,12,16-18H2,1-2H3/t24-/m0/s1.

What are the key properties of ethyl (3S)-3-[(3-methoxyphenyl)methyl]-1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidine-3-carboxylate?

ethyl (3S)-3-[(3-methoxyphenyl)methyl]-1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidine-3-carboxylate has a molecular weight of 439.58 g/mol, XLogP of 4.33, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-3-[(3-methoxyphenyl)methyl]-1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidine-3-carboxylate is sourced from PubChem (CID 25371111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).