(2S)-2-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethylamino]-3-methylbutan-1-ol

C12H22N2OS — CID 79254185

IUPAC(2S)-2-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethylamino]-3-methylbutan-1-ol
SMILESCc1nc(C(C)N[C@H](CO)C(C)C)c(C)s1
InChIInChI=1S/C12H22N2OS/c1-7(2)11(6-15)13-8(3)12-9(4)16-10(5)14-12/h7-8,11,13,15H,6H2,1-5H3/t8?,11-/m1/s1
InChIKeyJHCMRRONJRGDAY-QHDYGNBISA-N
MW242.39 g/mol
LogP2.43
Rot. Bonds5

About (2S)-2-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethylamino]-3-methylbutan-1-ol

(2S)-2-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethylamino]-3-methylbutan-1-ol (PubChem CID 79254185) has the molecular formula C12H22N2OS and a molecular weight of 242.39 g/mol. Its IUPAC name is (2S)-2-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethylamino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name(2S)-2-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethylamino]-3-methylbutan-1-ol
PubChem CID79254185
Molecular FormulaC12H22N2OS
Molecular Weight242.39 g/mol
Exact Mass242.15
IUPAC Name(2S)-2-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethylamino]-3-methylbutan-1-ol
SMILESCc1nc(C(C)N[C@H](CO)C(C)C)c(C)s1
InChIInChI=1S/C12H22N2OS/c1-7(2)11(6-15)13-8(3)12-9(4)16-10(5)14-12/h7-8,11,13,15H,6H2,1-5H3/t8?,11-/m1/s1
InChIKeyJHCMRRONJRGDAY-QHDYGNBISA-N
XLogP2.43
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethylamino]-3-methylbutan-1-ol?
The IUPAC name of (2S)-2-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethylamino]-3-methylbutan-1-ol (CID 79254185) is (2S)-2-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethylamino]-3-methylbutan-1-ol.
What is the SMILES notation for (2S)-2-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethylamino]-3-methylbutan-1-ol?
The canonical SMILES for (2S)-2-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethylamino]-3-methylbutan-1-ol is Cc1nc(C(C)N[C@H](CO)C(C)C)c(C)s1.
What is the InChIKey of (2S)-2-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethylamino]-3-methylbutan-1-ol?
The InChIKey is JHCMRRONJRGDAY-QHDYGNBISA-N. The full InChI is InChI=1S/C12H22N2OS/c1-7(2)11(6-15)13-8(3)12-9(4)16-10(5)14-12/h7-8,11,13,15H,6H2,1-5H3/t8?,11-/m1/s1.
What are the key properties of (2S)-2-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethylamino]-3-methylbutan-1-ol?
(2S)-2-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethylamino]-3-methylbutan-1-ol has a molecular weight of 242.39 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethylamino]-3-methylbutan-1-ol is sourced from PubChem (CID 79254185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).