(2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-2-ol

C25H29N5O3S — CID 21027556

IUPAC(2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-2-ol
SMILESCc1cccc(-c2nc(CN3CCN(C[C@@H](O)COc4ccc5sc(C)nc5c4)CC3)no2)c1
InChIInChI=1S/C25H29N5O3S/c1-17-4-3-5-19(12-17)25-27-24(28-33-25)15-30-10-8-29(9-11-30)14-20(31)16-32-21-6-7-23-22(13-21)26-18(2)34-23/h3-7,12-13,20,31H,8-11,14-16H2,1-2H3/t20-/m1/s1
InChIKeyAACWQDWRPLXNNU-HXUWFJFHSA-N
MW479.61 g/mol
LogP3.52
Rot. Bonds8

About (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-2-ol

(2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-2-ol (PubChem CID 21027556) has the molecular formula C25H29N5O3S and a molecular weight of 479.61 g/mol. Its IUPAC name is (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-2-ol
PubChem CID21027556
Molecular FormulaC25H29N5O3S
Molecular Weight479.61 g/mol
Exact Mass479.20
IUPAC Name(2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-2-ol
SMILESCc1cccc(-c2nc(CN3CCN(C[C@@H](O)COc4ccc5sc(C)nc5c4)CC3)no2)c1
InChIInChI=1S/C25H29N5O3S/c1-17-4-3-5-19(12-17)25-27-24(28-33-25)15-30-10-8-29(9-11-30)14-20(31)16-32-21-6-7-23-22(13-21)26-18(2)34-23/h3-7,12-13,20,31H,8-11,14-16H2,1-2H3/t20-/m1/s1
InChIKeyAACWQDWRPLXNNU-HXUWFJFHSA-N
XLogP3.52
TPSA87.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-2-ol (CID 21027556) is (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-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-[4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-2-ol is Cc1cccc(-c2nc(CN3CCN(C[C@@H](O)COc4ccc5sc(C)nc5c4)CC3)no2)c1.
What is the InChIKey of (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-2-ol?
The InChIKey is AACWQDWRPLXNNU-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H29N5O3S/c1-17-4-3-5-19(12-17)25-27-24(28-33-25)15-30-10-8-29(9-11-30)14-20(31)16-32-21-6-7-23-22(13-21)26-18(2)34-23/h3-7,12-13,20,31H,8-11,14-16H2,1-2H3/t20-/m1/s1.
What are the key properties of (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-2-ol?
(2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-2-ol has a molecular weight of 479.61 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 21027556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).