(2S)-1-(propan-2-ylamino)-3-(1,3-thiazol-2-yloxy)propan-2-ol

C9H16N2O2S — CID 76960352

IUPAC(2S)-1-(propan-2-ylamino)-3-(1,3-thiazol-2-yloxy)propan-2-ol
SMILESCC(C)NC[C@H](O)COc1nccs1
InChIInChI=1S/C9H16N2O2S/c1-7(2)11-5-8(12)6-13-9-10-3-4-14-9/h3-4,7-8,11-12H,5-6H2,1-2H3/t8-/m0/s1
InChIKeyDREVJBVJBRSSDL-QMMMGPOBSA-N
MW216.31 g/mol
LogP0.88
Rot. Bonds6

About (2S)-1-(propan-2-ylamino)-3-(1,3-thiazol-2-yloxy)propan-2-ol

(2S)-1-(propan-2-ylamino)-3-(1,3-thiazol-2-yloxy)propan-2-ol (PubChem CID 76960352) has the molecular formula C9H16N2O2S and a molecular weight of 216.31 g/mol. Its IUPAC name is (2S)-1-(propan-2-ylamino)-3-(1,3-thiazol-2-yloxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(propan-2-ylamino)-3-(1,3-thiazol-2-yloxy)propan-2-ol
PubChem CID76960352
Molecular FormulaC9H16N2O2S
Molecular Weight216.31 g/mol
Exact Mass216.09
IUPAC Name(2S)-1-(propan-2-ylamino)-3-(1,3-thiazol-2-yloxy)propan-2-ol
SMILESCC(C)NC[C@H](O)COc1nccs1
InChIInChI=1S/C9H16N2O2S/c1-7(2)11-5-8(12)6-13-9-10-3-4-14-9/h3-4,7-8,11-12H,5-6H2,1-2H3/t8-/m0/s1
InChIKeyDREVJBVJBRSSDL-QMMMGPOBSA-N
XLogP0.88
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(propan-2-ylamino)-3-(1,3-thiazol-2-yloxy)propan-2-ol?
The IUPAC name of (2S)-1-(propan-2-ylamino)-3-(1,3-thiazol-2-yloxy)propan-2-ol (CID 76960352) is (2S)-1-(propan-2-ylamino)-3-(1,3-thiazol-2-yloxy)propan-2-ol.
What is the SMILES notation for (2S)-1-(propan-2-ylamino)-3-(1,3-thiazol-2-yloxy)propan-2-ol?
The canonical SMILES for (2S)-1-(propan-2-ylamino)-3-(1,3-thiazol-2-yloxy)propan-2-ol is CC(C)NC[C@H](O)COc1nccs1.
What is the InChIKey of (2S)-1-(propan-2-ylamino)-3-(1,3-thiazol-2-yloxy)propan-2-ol?
The InChIKey is DREVJBVJBRSSDL-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H16N2O2S/c1-7(2)11-5-8(12)6-13-9-10-3-4-14-9/h3-4,7-8,11-12H,5-6H2,1-2H3/t8-/m0/s1.
What are the key properties of (2S)-1-(propan-2-ylamino)-3-(1,3-thiazol-2-yloxy)propan-2-ol?
(2S)-1-(propan-2-ylamino)-3-(1,3-thiazol-2-yloxy)propan-2-ol has a molecular weight of 216.31 g/mol, XLogP of 0.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(propan-2-ylamino)-3-(1,3-thiazol-2-yloxy)propan-2-ol is sourced from PubChem (CID 76960352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).