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

C13H24N2OS — CID 99821574

IUPAC(3S)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]-4,4-dimethylpentan-1-ol
SMILESCc1nc(CN[C@@H](CCO)C(C)(C)C)sc1C
InChIInChI=1S/C13H24N2OS/c1-9-10(2)17-12(15-9)8-14-11(6-7-16)13(3,4)5/h11,14,16H,6-8H2,1-5H3/t11-/m0/s1
InChIKeyRCEDIJAHJSRQTK-NSHDSACASA-N
MW256.41 g/mol
LogP2.65
Rot. Bonds5

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

(3S)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]-4,4-dimethylpentan-1-ol (PubChem CID 99821574) has the molecular formula C13H24N2OS and a molecular weight of 256.41 g/mol. Its IUPAC name is (3S)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]-4,4-dimethylpentan-1-ol.

Molecular Properties

Compound Name(3S)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]-4,4-dimethylpentan-1-ol
PubChem CID99821574
Molecular FormulaC13H24N2OS
Molecular Weight256.41 g/mol
Exact Mass256.16
IUPAC Name(3S)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]-4,4-dimethylpentan-1-ol
SMILESCc1nc(CN[C@@H](CCO)C(C)(C)C)sc1C
InChIInChI=1S/C13H24N2OS/c1-9-10(2)17-12(15-9)8-14-11(6-7-16)13(3,4)5/h11,14,16H,6-8H2,1-5H3/t11-/m0/s1
InChIKeyRCEDIJAHJSRQTK-NSHDSACASA-N
XLogP2.65
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.41
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]-4,4-dimethylpentan-1-ol?
The IUPAC name of (3S)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]-4,4-dimethylpentan-1-ol (CID 99821574) is (3S)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]-4,4-dimethylpentan-1-ol.
What is the SMILES notation for (3S)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]-4,4-dimethylpentan-1-ol?
The canonical SMILES for (3S)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]-4,4-dimethylpentan-1-ol is Cc1nc(CN[C@@H](CCO)C(C)(C)C)sc1C.
What is the InChIKey of (3S)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]-4,4-dimethylpentan-1-ol?
The InChIKey is RCEDIJAHJSRQTK-NSHDSACASA-N. The full InChI is InChI=1S/C13H24N2OS/c1-9-10(2)17-12(15-9)8-14-11(6-7-16)13(3,4)5/h11,14,16H,6-8H2,1-5H3/t11-/m0/s1.
What are the key properties of (3S)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]-4,4-dimethylpentan-1-ol?
(3S)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]-4,4-dimethylpentan-1-ol has a molecular weight of 256.41 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]-4,4-dimethylpentan-1-ol is sourced from PubChem (CID 99821574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).