(2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[(3S)-3-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]propan-2-ol

C27H29F3N4O2S2 — CID 10437838

About (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[(3S)-3-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]propan-2-ol

(2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[(3S)-3-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]propan-2-ol (PubChem CID 10437838) has the molecular formula C27H29F3N4O2S2 and a molecular weight of 562.68 g/mol. Its IUPAC name is (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[(3S)-3-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[(3S)-3-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]propan-2-ol
• PubChem CID: 10437838
• Molecular Formula: C27H29F3N4O2S2
• Molecular Weight: 562.68 g/mol
• Exact Mass: 562.17
• IUPAC Name: (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[(3S)-3-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]propan-2-ol
• SMILES: Cc1nc2cc(OC[C@H](O)CN3CCN(Cc4csc(-c5ccc(C(F)(F)F)cc5)n4)[C@@H](C)C3)ccc2s1
• InChI: InChI=1S/C27H29F3N4O2S2/c1-17-12-33(14-22(35)15-36-23-7-8-25-24(11-23)31-18(2)38-25)9-10-34(17)13-21-16-37-26(32-21)19-3-5-20(6-4-19)27(28,29)30/h3-8,11,16-17,22,35H,9-10,12-15H2,1-2H3/t17-,22+/m0/s1
• InChIKey: KGEGGVBYJAWADY-HTAPYJJXSA-N
• XLogP: 5.69
• TPSA: 61.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.68
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[(3S)-3-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]propan-2-ol?

The IUPAC name of (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[(3S)-3-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]propan-2-ol (CID 10437838) is (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[(3S)-3-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]propan-2-ol.

What is the SMILES notation for (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[(3S)-3-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]propan-2-ol?

The canonical SMILES for (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[(3S)-3-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]propan-2-ol is Cc1nc2cc(OC[C@H](O)CN3CCN(Cc4csc(-c5ccc(C(F)(F)F)cc5)n4)[C@@H](C)C3)ccc2s1.

What is the InChIKey of (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[(3S)-3-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]propan-2-ol?

The InChIKey is KGEGGVBYJAWADY-HTAPYJJXSA-N. The full InChI is InChI=1S/C27H29F3N4O2S2/c1-17-12-33(14-22(35)15-36-23-7-8-25-24(11-23)31-18(2)38-25)9-10-34(17)13-21-16-37-26(32-21)19-3-5-20(6-4-19)27(28,29)30/h3-8,11,16-17,22,35H,9-10,12-15H2,1-2H3/t17-,22+/m0/s1.

What are the key properties of (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[(3S)-3-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]propan-2-ol?

(2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[(3S)-3-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]propan-2-ol has a molecular weight of 562.68 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[(3S)-3-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 10437838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).