N-(1,3-benzothiazol-2-ylmethyl)-N-[(1R,2R)-1-hydroxy-1-(4-hydroxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide

C31H35N3O5S — CID 59531058

About N-(1,3-benzothiazol-2-ylmethyl)-N-[(1R,2R)-1-hydroxy-1-(4-hydroxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide

N-(1,3-benzothiazol-2-ylmethyl)-N-[(1R,2R)-1-hydroxy-1-(4-hydroxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide (PubChem CID 59531058) has the molecular formula C31H35N3O5S and a molecular weight of 561.70 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-N-[(1R,2R)-1-hydroxy-1-(4-hydroxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-2-ylmethyl)-N-[(1R,2R)-1-hydroxy-1-(4-hydroxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide
• PubChem CID: 59531058
• Molecular Formula: C31H35N3O5S
• Molecular Weight: 561.70 g/mol
• Exact Mass: 561.23
• IUPAC Name: N-(1,3-benzothiazol-2-ylmethyl)-N-[(1R,2R)-1-hydroxy-1-(4-hydroxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide
• SMILES: COc1ccc(OCCC(=O)N(Cc2nc3ccccc3s2)[C@H](CN2CCCC2)[C@H](O)c2ccc(O)cc2)cc1
• InChI: InChI=1S/C31H35N3O5S/c1-38-24-12-14-25(15-13-24)39-19-16-30(36)34(21-29-32-26-6-2-3-7-28(26)40-29)27(20-33-17-4-5-18-33)31(37)22-8-10-23(35)11-9-22/h2-3,6-15,27,31,35,37H,4-5,16-21H2,1H3/t27-,31-/m1/s1
• InChIKey: CEZRWJFIHIECSV-DLFZDVPBSA-N
• XLogP: 5.01
• TPSA: 95.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.70
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-N-[(1R,2R)-1-hydroxy-1-(4-hydroxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide?

The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-N-[(1R,2R)-1-hydroxy-1-(4-hydroxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide (CID 59531058) is N-(1,3-benzothiazol-2-ylmethyl)-N-[(1R,2R)-1-hydroxy-1-(4-hydroxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide.

What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-N-[(1R,2R)-1-hydroxy-1-(4-hydroxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide?

The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-N-[(1R,2R)-1-hydroxy-1-(4-hydroxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide is COc1ccc(OCCC(=O)N(Cc2nc3ccccc3s2)[C@H](CN2CCCC2)[C@H](O)c2ccc(O)cc2)cc1.

What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-N-[(1R,2R)-1-hydroxy-1-(4-hydroxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide?

The InChIKey is CEZRWJFIHIECSV-DLFZDVPBSA-N. The full InChI is InChI=1S/C31H35N3O5S/c1-38-24-12-14-25(15-13-24)39-19-16-30(36)34(21-29-32-26-6-2-3-7-28(26)40-29)27(20-33-17-4-5-18-33)31(37)22-8-10-23(35)11-9-22/h2-3,6-15,27,31,35,37H,4-5,16-21H2,1H3/t27-,31-/m1/s1.

What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-N-[(1R,2R)-1-hydroxy-1-(4-hydroxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide?

N-(1,3-benzothiazol-2-ylmethyl)-N-[(1R,2R)-1-hydroxy-1-(4-hydroxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide has a molecular weight of 561.70 g/mol, XLogP of 5.01, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-2-ylmethyl)-N-[(1R,2R)-1-hydroxy-1-(4-hydroxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide is sourced from PubChem (CID 59531058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).