1-[[2-(dimethylamino)-4-phenyl-1,3-thiazol-5-yl]methylamino]-4-methylpentan-3-ol

C18H27N3OS — CID 111468139

IUPAC1-[[2-(dimethylamino)-4-phenyl-1,3-thiazol-5-yl]methylamino]-4-methylpentan-3-ol
SMILESCC(C)C(O)CCNCc1sc(N(C)C)nc1-c1ccccc1
InChIInChI=1S/C18H27N3OS/c1-13(2)15(22)10-11-19-12-16-17(14-8-6-5-7-9-14)20-18(23-16)21(3)4/h5-9,13,15,19,22H,10-12H2,1-4H3
InChIKeyXUYWKKXAWMGGMU-UHFFFAOYSA-N
MW333.50 g/mol
LogP3.37
Rot. Bonds8

About 1-[[2-(dimethylamino)-4-phenyl-1,3-thiazol-5-yl]methylamino]-4-methylpentan-3-ol

1-[[2-(dimethylamino)-4-phenyl-1,3-thiazol-5-yl]methylamino]-4-methylpentan-3-ol (PubChem CID 111468139) has the molecular formula C18H27N3OS and a molecular weight of 333.50 g/mol. Its IUPAC name is 1-[[2-(dimethylamino)-4-phenyl-1,3-thiazol-5-yl]methylamino]-4-methylpentan-3-ol.

Molecular Properties

Compound Name1-[[2-(dimethylamino)-4-phenyl-1,3-thiazol-5-yl]methylamino]-4-methylpentan-3-ol
PubChem CID111468139
Molecular FormulaC18H27N3OS
Molecular Weight333.50 g/mol
Exact Mass333.19
IUPAC Name1-[[2-(dimethylamino)-4-phenyl-1,3-thiazol-5-yl]methylamino]-4-methylpentan-3-ol
SMILESCC(C)C(O)CCNCc1sc(N(C)C)nc1-c1ccccc1
InChIInChI=1S/C18H27N3OS/c1-13(2)15(22)10-11-19-12-16-17(14-8-6-5-7-9-14)20-18(23-16)21(3)4/h5-9,13,15,19,22H,10-12H2,1-4H3
InChIKeyXUYWKKXAWMGGMU-UHFFFAOYSA-N
XLogP3.37
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(dimethylamino)-4-phenyl-1,3-thiazol-5-yl]methylamino]-4-methylpentan-3-ol?
The IUPAC name of 1-[[2-(dimethylamino)-4-phenyl-1,3-thiazol-5-yl]methylamino]-4-methylpentan-3-ol (CID 111468139) is 1-[[2-(dimethylamino)-4-phenyl-1,3-thiazol-5-yl]methylamino]-4-methylpentan-3-ol.
What is the SMILES notation for 1-[[2-(dimethylamino)-4-phenyl-1,3-thiazol-5-yl]methylamino]-4-methylpentan-3-ol?
The canonical SMILES for 1-[[2-(dimethylamino)-4-phenyl-1,3-thiazol-5-yl]methylamino]-4-methylpentan-3-ol is CC(C)C(O)CCNCc1sc(N(C)C)nc1-c1ccccc1.
What is the InChIKey of 1-[[2-(dimethylamino)-4-phenyl-1,3-thiazol-5-yl]methylamino]-4-methylpentan-3-ol?
The InChIKey is XUYWKKXAWMGGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3OS/c1-13(2)15(22)10-11-19-12-16-17(14-8-6-5-7-9-14)20-18(23-16)21(3)4/h5-9,13,15,19,22H,10-12H2,1-4H3.
What are the key properties of 1-[[2-(dimethylamino)-4-phenyl-1,3-thiazol-5-yl]methylamino]-4-methylpentan-3-ol?
1-[[2-(dimethylamino)-4-phenyl-1,3-thiazol-5-yl]methylamino]-4-methylpentan-3-ol has a molecular weight of 333.50 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(dimethylamino)-4-phenyl-1,3-thiazol-5-yl]methylamino]-4-methylpentan-3-ol is sourced from PubChem (CID 111468139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).