(2S)-2-amino-3-[4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]-1-(1,3-thiazolidin-3-yl)propan-1-one

C26H39N5O3S — CID 25221565

IUPAC(2S)-2-amino-3-[4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]-1-(1,3-thiazolidin-3-yl)propan-1-one
SMILESCC(C)c1noc(N2CCC([C@H](C)CCOc3ccc(C[C@H](N)C(=O)N4CCSC4)cc3)CC2)n1
InChIInChI=1S/C26H39N5O3S/c1-18(2)24-28-26(34-29-24)30-11-8-21(9-12-30)19(3)10-14-33-22-6-4-20(5-7-22)16-23(27)25(32)31-13-15-35-17-31/h4-7,18-19,21,23H,8-17,27H2,1-3H3/t19-,23+/m1/s1
InChIKeyUVHNVGBORWVEKJ-XXBNENTESA-N
MW501.70 g/mol
LogP3.92
Rot. Bonds10

About (2S)-2-amino-3-[4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]-1-(1,3-thiazolidin-3-yl)propan-1-one

(2S)-2-amino-3-[4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]-1-(1,3-thiazolidin-3-yl)propan-1-one (PubChem CID 25221565) has the molecular formula C26H39N5O3S and a molecular weight of 501.70 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]-1-(1,3-thiazolidin-3-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]-1-(1,3-thiazolidin-3-yl)propan-1-one
PubChem CID25221565
Molecular FormulaC26H39N5O3S
Molecular Weight501.70 g/mol
Exact Mass501.28
IUPAC Name(2S)-2-amino-3-[4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]-1-(1,3-thiazolidin-3-yl)propan-1-one
SMILESCC(C)c1noc(N2CCC([C@H](C)CCOc3ccc(C[C@H](N)C(=O)N4CCSC4)cc3)CC2)n1
InChIInChI=1S/C26H39N5O3S/c1-18(2)24-28-26(34-29-24)30-11-8-21(9-12-30)19(3)10-14-33-22-6-4-20(5-7-22)16-23(27)25(32)31-13-15-35-17-31/h4-7,18-19,21,23H,8-17,27H2,1-3H3/t19-,23+/m1/s1
InChIKeyUVHNVGBORWVEKJ-XXBNENTESA-N
XLogP3.92
TPSA97.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.70
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-2-amino-3-[4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]-1-(1,3-thiazolidin-3-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]-1-(1,3-thiazolidin-3-yl)propan-1-one?
The IUPAC name of (2S)-2-amino-3-[4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]-1-(1,3-thiazolidin-3-yl)propan-1-one (CID 25221565) is (2S)-2-amino-3-[4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]-1-(1,3-thiazolidin-3-yl)propan-1-one.
What is the SMILES notation for (2S)-2-amino-3-[4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]-1-(1,3-thiazolidin-3-yl)propan-1-one?
The canonical SMILES for (2S)-2-amino-3-[4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]-1-(1,3-thiazolidin-3-yl)propan-1-one is CC(C)c1noc(N2CCC([C@H](C)CCOc3ccc(C[C@H](N)C(=O)N4CCSC4)cc3)CC2)n1.
What is the InChIKey of (2S)-2-amino-3-[4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]-1-(1,3-thiazolidin-3-yl)propan-1-one?
The InChIKey is UVHNVGBORWVEKJ-XXBNENTESA-N. The full InChI is InChI=1S/C26H39N5O3S/c1-18(2)24-28-26(34-29-24)30-11-8-21(9-12-30)19(3)10-14-33-22-6-4-20(5-7-22)16-23(27)25(32)31-13-15-35-17-31/h4-7,18-19,21,23H,8-17,27H2,1-3H3/t19-,23+/m1/s1.
What are the key properties of (2S)-2-amino-3-[4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]-1-(1,3-thiazolidin-3-yl)propan-1-one?
(2S)-2-amino-3-[4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]-1-(1,3-thiazolidin-3-yl)propan-1-one has a molecular weight of 501.70 g/mol, XLogP of 3.92, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]-1-(1,3-thiazolidin-3-yl)propan-1-one is sourced from PubChem (CID 25221565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).