(2S)-2-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylamino]hex-4-yn-1-ol

C14H19N3OS — CID 164638236

IUPAC(2S)-2-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylamino]hex-4-yn-1-ol
SMILESCC#CC[C@@H](CO)NCc1c(C)nc2sc(C)cn12
InChIInChI=1S/C14H19N3OS/c1-4-5-6-12(9-18)15-7-13-11(3)16-14-17(13)8-10(2)19-14/h8,12,15,18H,6-7,9H2,1-3H3/t12-/m0/s1
InChIKeyLPRVXMXBNXQAAF-LBPRGKRZSA-N
MW277.39 g/mol
LogP1.88
Rot. Bonds5

About (2S)-2-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylamino]hex-4-yn-1-ol

(2S)-2-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylamino]hex-4-yn-1-ol (PubChem CID 164638236) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is (2S)-2-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylamino]hex-4-yn-1-ol.

Molecular Properties

Compound Name(2S)-2-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylamino]hex-4-yn-1-ol
PubChem CID164638236
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name(2S)-2-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylamino]hex-4-yn-1-ol
SMILESCC#CC[C@@H](CO)NCc1c(C)nc2sc(C)cn12
InChIInChI=1S/C14H19N3OS/c1-4-5-6-12(9-18)15-7-13-11(3)16-14-17(13)8-10(2)19-14/h8,12,15,18H,6-7,9H2,1-3H3/t12-/m0/s1
InChIKeyLPRVXMXBNXQAAF-LBPRGKRZSA-N
XLogP1.88
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylamino]hex-4-yn-1-ol?
The IUPAC name of (2S)-2-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylamino]hex-4-yn-1-ol (CID 164638236) is (2S)-2-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylamino]hex-4-yn-1-ol.
What is the SMILES notation for (2S)-2-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylamino]hex-4-yn-1-ol?
The canonical SMILES for (2S)-2-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylamino]hex-4-yn-1-ol is CC#CC[C@@H](CO)NCc1c(C)nc2sc(C)cn12.
What is the InChIKey of (2S)-2-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylamino]hex-4-yn-1-ol?
The InChIKey is LPRVXMXBNXQAAF-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-4-5-6-12(9-18)15-7-13-11(3)16-14-17(13)8-10(2)19-14/h8,12,15,18H,6-7,9H2,1-3H3/t12-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylamino]hex-4-yn-1-ol?
(2S)-2-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylamino]hex-4-yn-1-ol has a molecular weight of 277.39 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylamino]hex-4-yn-1-ol is sourced from PubChem (CID 164638236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).