1-[4-tert-butyl-2-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazol-5-yl]-N-methylmethanamine

C16H20ClFN2S — CID 114362397

IUPAC1-[4-tert-butyl-2-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazol-5-yl]-N-methylmethanamine
SMILESCNCc1sc(Cc2c(F)cccc2Cl)nc1C(C)(C)C
InChIInChI=1S/C16H20ClFN2S/c1-16(2,3)15-13(9-19-4)21-14(20-15)8-10-11(17)6-5-7-12(10)18/h5-7,19H,8-9H2,1-4H3
InChIKeyKSESABDSNKIMIF-UHFFFAOYSA-N
MW326.87 g/mol
LogP4.54
Rot. Bonds4

About 1-[4-tert-butyl-2-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazol-5-yl]-N-methylmethanamine

1-[4-tert-butyl-2-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazol-5-yl]-N-methylmethanamine (PubChem CID 114362397) has the molecular formula C16H20ClFN2S and a molecular weight of 326.87 g/mol. Its IUPAC name is 1-[4-tert-butyl-2-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazol-5-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-tert-butyl-2-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazol-5-yl]-N-methylmethanamine
PubChem CID114362397
Molecular FormulaC16H20ClFN2S
Molecular Weight326.87 g/mol
Exact Mass326.10
IUPAC Name1-[4-tert-butyl-2-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazol-5-yl]-N-methylmethanamine
SMILESCNCc1sc(Cc2c(F)cccc2Cl)nc1C(C)(C)C
InChIInChI=1S/C16H20ClFN2S/c1-16(2,3)15-13(9-19-4)21-14(20-15)8-10-11(17)6-5-7-12(10)18/h5-7,19H,8-9H2,1-4H3
InChIKeyKSESABDSNKIMIF-UHFFFAOYSA-N
XLogP4.54
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.87
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-tert-butyl-2-(2-chloro-6-fluorophenyl)-1,3-thiazol-5-yl]-N-methylmethanamine
CID 114362415
N-[[2-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazol-5-yl]methyl]-2-methylpropan-2-amine
CID 63023881
1-[4-tert-butyl-2-(pyridin-2-ylmethyl)-1,3-thiazol-5-yl]-N-methylmethanamine
CID 114362289
1-[4-tert-butyl-2-(3-fluoro-2-pyridinyl)-1,3-thiazol-5-yl]-N-methylmethanamine
CID 114362442
1-[2-[(2,6-dichlorophenyl)methyl]-4-(methoxymethyl)-1,3-thiazol-5-yl]-N-methylmethanamine
CID 114366065
1-[4-tert-butyl-2-(3,4,5-trifluorophenyl)-1,3-thiazol-5-yl]-N-methylmethanamine
CID 114362417
1-[4-tert-butyl-2-(5-chloro-2-pyridinyl)-1,3-thiazol-5-yl]-N-methylmethanamine
CID 114362493
2-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-1,3-thiazole
CID 112683812
3-chloro-5-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-thiadiazole
CID 102944096
1-[2-[(3-chloro-2-fluorophenyl)methyl]-4-propyl-1,3-thiazol-5-yl]-N-methylmethanamine
CID 114363616
N-[[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-2-amine
CID 63758295
1-[2-[(2-chloro-6-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-N-methylmethanamine
CID 63022672

Frequently Asked Questions

What is the IUPAC name of 1-[4-tert-butyl-2-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazol-5-yl]-N-methylmethanamine?
The IUPAC name of 1-[4-tert-butyl-2-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazol-5-yl]-N-methylmethanamine (CID 114362397) is 1-[4-tert-butyl-2-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazol-5-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-tert-butyl-2-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazol-5-yl]-N-methylmethanamine?
The canonical SMILES for 1-[4-tert-butyl-2-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazol-5-yl]-N-methylmethanamine is CNCc1sc(Cc2c(F)cccc2Cl)nc1C(C)(C)C.
What is the InChIKey of 1-[4-tert-butyl-2-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazol-5-yl]-N-methylmethanamine?
The InChIKey is KSESABDSNKIMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFN2S/c1-16(2,3)15-13(9-19-4)21-14(20-15)8-10-11(17)6-5-7-12(10)18/h5-7,19H,8-9H2,1-4H3.
What are the key properties of 1-[4-tert-butyl-2-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazol-5-yl]-N-methylmethanamine?
1-[4-tert-butyl-2-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazol-5-yl]-N-methylmethanamine has a molecular weight of 326.87 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-tert-butyl-2-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazol-5-yl]-N-methylmethanamine is sourced from PubChem (CID 114362397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).