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

C18H27N3OS — CID 111469210

IUPAC3-[[2-(dimethylamino)-4-phenyl-1,3-thiazol-5-yl]methylamino]-4-methylpentan-1-ol
SMILESCC(C)C(CCO)NCc1sc(N(C)C)nc1-c1ccccc1
InChIInChI=1S/C18H27N3OS/c1-13(2)15(10-11-22)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
InChIKeyNAECXIRDYCCLIL-UHFFFAOYSA-N
MW333.50 g/mol
LogP3.37
Rot. Bonds8

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

3-[[2-(dimethylamino)-4-phenyl-1,3-thiazol-5-yl]methylamino]-4-methylpentan-1-ol (PubChem CID 111469210) has the molecular formula C18H27N3OS and a molecular weight of 333.50 g/mol. Its IUPAC name is 3-[[2-(dimethylamino)-4-phenyl-1,3-thiazol-5-yl]methylamino]-4-methylpentan-1-ol.

Molecular Properties

Compound Name3-[[2-(dimethylamino)-4-phenyl-1,3-thiazol-5-yl]methylamino]-4-methylpentan-1-ol
PubChem CID111469210
Molecular FormulaC18H27N3OS
Molecular Weight333.50 g/mol
Exact Mass333.19
IUPAC Name3-[[2-(dimethylamino)-4-phenyl-1,3-thiazol-5-yl]methylamino]-4-methylpentan-1-ol
SMILESCC(C)C(CCO)NCc1sc(N(C)C)nc1-c1ccccc1
InChIInChI=1S/C18H27N3OS/c1-13(2)15(10-11-22)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
InChIKeyNAECXIRDYCCLIL-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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(dimethylamino)-4-phenyl-1,3-thiazol-5-yl]methylamino]-4-methylpentan-1-ol?
The IUPAC name of 3-[[2-(dimethylamino)-4-phenyl-1,3-thiazol-5-yl]methylamino]-4-methylpentan-1-ol (CID 111469210) is 3-[[2-(dimethylamino)-4-phenyl-1,3-thiazol-5-yl]methylamino]-4-methylpentan-1-ol.
What is the SMILES notation for 3-[[2-(dimethylamino)-4-phenyl-1,3-thiazol-5-yl]methylamino]-4-methylpentan-1-ol?
The canonical SMILES for 3-[[2-(dimethylamino)-4-phenyl-1,3-thiazol-5-yl]methylamino]-4-methylpentan-1-ol is CC(C)C(CCO)NCc1sc(N(C)C)nc1-c1ccccc1.
What is the InChIKey of 3-[[2-(dimethylamino)-4-phenyl-1,3-thiazol-5-yl]methylamino]-4-methylpentan-1-ol?
The InChIKey is NAECXIRDYCCLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3OS/c1-13(2)15(10-11-22)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 3-[[2-(dimethylamino)-4-phenyl-1,3-thiazol-5-yl]methylamino]-4-methylpentan-1-ol?
3-[[2-(dimethylamino)-4-phenyl-1,3-thiazol-5-yl]methylamino]-4-methylpentan-1-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 3-[[2-(dimethylamino)-4-phenyl-1,3-thiazol-5-yl]methylamino]-4-methylpentan-1-ol is sourced from PubChem (CID 111469210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).