2-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-1-(3,4-difluorophenyl)propan-1-ol

C17H22F2N2OS — CID 111753643

IUPAC2-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-1-(3,4-difluorophenyl)propan-1-ol
SMILESCC(NCc1csc(C(C)(C)C)n1)C(O)c1ccc(F)c(F)c1
InChIInChI=1S/C17H22F2N2OS/c1-10(15(22)11-5-6-13(18)14(19)7-11)20-8-12-9-23-16(21-12)17(2,3)4/h5-7,9-10,15,20,22H,8H2,1-4H3
InChIKeyPMKOUYLAVDQCBB-UHFFFAOYSA-N
MW340.44 g/mol
LogP3.93
Rot. Bonds5

About 2-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-1-(3,4-difluorophenyl)propan-1-ol

2-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-1-(3,4-difluorophenyl)propan-1-ol (PubChem CID 111753643) has the molecular formula C17H22F2N2OS and a molecular weight of 340.44 g/mol. Its IUPAC name is 2-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-1-(3,4-difluorophenyl)propan-1-ol.

Molecular Properties

Compound Name2-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-1-(3,4-difluorophenyl)propan-1-ol
PubChem CID111753643
Molecular FormulaC17H22F2N2OS
Molecular Weight340.44 g/mol
Exact Mass340.14
IUPAC Name2-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-1-(3,4-difluorophenyl)propan-1-ol
SMILESCC(NCc1csc(C(C)(C)C)n1)C(O)c1ccc(F)c(F)c1
InChIInChI=1S/C17H22F2N2OS/c1-10(15(22)11-5-6-13(18)14(19)7-11)20-8-12-9-23-16(21-12)17(2,3)4/h5-7,9-10,15,20,22H,8H2,1-4H3
InChIKeyPMKOUYLAVDQCBB-UHFFFAOYSA-N
XLogP3.93
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-1-(3,4-difluorophenyl)propan-1-ol with MolForge

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Related Compounds

(1R)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(4-chlorophenyl)ethanamine
CID 104862911
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3,4-difluoroaniline
CID 115694591
(1S)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-phenylethanamine
CID 114985501
3-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-2-methylsulfanylbutan-1-ol
CID 103685009
1-(3,4-difluorophenyl)-2-(propylamino)propan-1-ol
CID 82316258
1-(3,4-difluorophenyl)-2-[(1,3-dimethylpyrazol-4-yl)methylamino]propan-1-ol
CID 109482192
3-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]butan-1-ol
CID 111436836
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-4-methylpentan-2-amine
CID 115715580
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-methylsulfanylpropan-2-amine
CID 115639877
1-(3-bromo-4-methoxyphenyl)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]ethanamine
CID 86843042
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2,3,3-trimethylbutan-1-amine
CID 115629587
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-fluoroaniline
CID 115686019

Frequently Asked Questions

What is the IUPAC name of 2-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-1-(3,4-difluorophenyl)propan-1-ol?
The IUPAC name of 2-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-1-(3,4-difluorophenyl)propan-1-ol (CID 111753643) is 2-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-1-(3,4-difluorophenyl)propan-1-ol.
What is the SMILES notation for 2-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-1-(3,4-difluorophenyl)propan-1-ol?
The canonical SMILES for 2-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-1-(3,4-difluorophenyl)propan-1-ol is CC(NCc1csc(C(C)(C)C)n1)C(O)c1ccc(F)c(F)c1.
What is the InChIKey of 2-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-1-(3,4-difluorophenyl)propan-1-ol?
The InChIKey is PMKOUYLAVDQCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N2OS/c1-10(15(22)11-5-6-13(18)14(19)7-11)20-8-12-9-23-16(21-12)17(2,3)4/h5-7,9-10,15,20,22H,8H2,1-4H3.
What are the key properties of 2-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-1-(3,4-difluorophenyl)propan-1-ol?
2-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-1-(3,4-difluorophenyl)propan-1-ol has a molecular weight of 340.44 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-1-(3,4-difluorophenyl)propan-1-ol is sourced from PubChem (CID 111753643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).