(1S)-1-[(3R)-3-(benzylamino)-1-[5-(chloromethyl)-2-(2,5-difluoro-4-methoxyphenyl)-1,3-thiazol-4-yl]piperidin-3-yl]-2,2-difluoroethanol

C25H26ClF4N3O2S — CID 176801972

About (1S)-1-[(3R)-3-(benzylamino)-1-[5-(chloromethyl)-2-(2,5-difluoro-4-methoxyphenyl)-1,3-thiazol-4-yl]piperidin-3-yl]-2,2-difluoroethanol

(1S)-1-[(3R)-3-(benzylamino)-1-[5-(chloromethyl)-2-(2,5-difluoro-4-methoxyphenyl)-1,3-thiazol-4-yl]piperidin-3-yl]-2,2-difluoroethanol (PubChem CID 176801972) has the molecular formula C25H26ClF4N3O2S and a molecular weight of 544.01 g/mol. Its IUPAC name is (1S)-1-[(3R)-3-(benzylamino)-1-[5-(chloromethyl)-2-(2,5-difluoro-4-methoxyphenyl)-1,3-thiazol-4-yl]piperidin-3-yl]-2,2-difluoroethanol.

Molecular Properties

• Compound Name: (1S)-1-[(3R)-3-(benzylamino)-1-[5-(chloromethyl)-2-(2,5-difluoro-4-methoxyphenyl)-1,3-thiazol-4-yl]piperidin-3-yl]-2,2-difluoroethanol
• PubChem CID: 176801972
• Molecular Formula: C25H26ClF4N3O2S
• Molecular Weight: 544.01 g/mol
• Exact Mass: 543.14
• IUPAC Name: (1S)-1-[(3R)-3-(benzylamino)-1-[5-(chloromethyl)-2-(2,5-difluoro-4-methoxyphenyl)-1,3-thiazol-4-yl]piperidin-3-yl]-2,2-difluoroethanol
• SMILES: COc1cc(F)c(-c2nc(N3CCC[C@](NCc4ccccc4)([C@H](O)C(F)F)C3)c(CCl)s2)cc1F
• InChI: InChI=1S/C25H26ClF4N3O2S/c1-35-19-11-17(27)16(10-18(19)28)24-32-23(20(12-26)36-24)33-9-5-8-25(14-33,21(34)22(29)30)31-13-15-6-3-2-4-7-15/h2-4,6-7,10-11,21-22,31,34H,5,8-9,12-14H2,1H3/t21-,25-/m1/s1
• InChIKey: PCLHCKNMHKTMSG-PXDATVDWSA-N
• XLogP: 5.59
• TPSA: 57.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.01
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(3R)-3-(benzylamino)-1-[5-(chloromethyl)-2-(2,5-difluoro-4-methoxyphenyl)-1,3-thiazol-4-yl]piperidin-3-yl]-2,2-difluoroethanol?

The IUPAC name of (1S)-1-[(3R)-3-(benzylamino)-1-[5-(chloromethyl)-2-(2,5-difluoro-4-methoxyphenyl)-1,3-thiazol-4-yl]piperidin-3-yl]-2,2-difluoroethanol (CID 176801972) is (1S)-1-[(3R)-3-(benzylamino)-1-[5-(chloromethyl)-2-(2,5-difluoro-4-methoxyphenyl)-1,3-thiazol-4-yl]piperidin-3-yl]-2,2-difluoroethanol.

What is the SMILES notation for (1S)-1-[(3R)-3-(benzylamino)-1-[5-(chloromethyl)-2-(2,5-difluoro-4-methoxyphenyl)-1,3-thiazol-4-yl]piperidin-3-yl]-2,2-difluoroethanol?

The canonical SMILES for (1S)-1-[(3R)-3-(benzylamino)-1-[5-(chloromethyl)-2-(2,5-difluoro-4-methoxyphenyl)-1,3-thiazol-4-yl]piperidin-3-yl]-2,2-difluoroethanol is COc1cc(F)c(-c2nc(N3CCC[C@](NCc4ccccc4)([C@H](O)C(F)F)C3)c(CCl)s2)cc1F.

What is the InChIKey of (1S)-1-[(3R)-3-(benzylamino)-1-[5-(chloromethyl)-2-(2,5-difluoro-4-methoxyphenyl)-1,3-thiazol-4-yl]piperidin-3-yl]-2,2-difluoroethanol?

The InChIKey is PCLHCKNMHKTMSG-PXDATVDWSA-N. The full InChI is InChI=1S/C25H26ClF4N3O2S/c1-35-19-11-17(27)16(10-18(19)28)24-32-23(20(12-26)36-24)33-9-5-8-25(14-33,21(34)22(29)30)31-13-15-6-3-2-4-7-15/h2-4,6-7,10-11,21-22,31,34H,5,8-9,12-14H2,1H3/t21-,25-/m1/s1.

What are the key properties of (1S)-1-[(3R)-3-(benzylamino)-1-[5-(chloromethyl)-2-(2,5-difluoro-4-methoxyphenyl)-1,3-thiazol-4-yl]piperidin-3-yl]-2,2-difluoroethanol?

(1S)-1-[(3R)-3-(benzylamino)-1-[5-(chloromethyl)-2-(2,5-difluoro-4-methoxyphenyl)-1,3-thiazol-4-yl]piperidin-3-yl]-2,2-difluoroethanol has a molecular weight of 544.01 g/mol, XLogP of 5.59, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[(3R)-3-(benzylamino)-1-[5-(chloromethyl)-2-(2,5-difluoro-4-methoxyphenyl)-1,3-thiazol-4-yl]piperidin-3-yl]-2,2-difluoroethanol is sourced from PubChem (CID 176801972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).