N-methyl-N-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-1-[(3R)-oxolan-3-yl]methanamine

C12H17F3N2OS — CID 164642780

IUPACN-methyl-N-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-1-[(3R)-oxolan-3-yl]methanamine
SMILESCc1nc(C(F)(F)F)c(CN(C)C[C@H]2CCOC2)s1
InChIInChI=1S/C12H17F3N2OS/c1-8-16-11(12(13,14)15)10(19-8)6-17(2)5-9-3-4-18-7-9/h9H,3-7H2,1-2H3/t9-/m1/s1
InChIKeyJMXNPNPWCIMZPL-SECBINFHSA-N
MW294.34 g/mol
LogP2.94
Rot. Bonds4

About N-methyl-N-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-1-[(3R)-oxolan-3-yl]methanamine

N-methyl-N-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-1-[(3R)-oxolan-3-yl]methanamine (PubChem CID 164642780) has the molecular formula C12H17F3N2OS and a molecular weight of 294.34 g/mol. Its IUPAC name is N-methyl-N-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-1-[(3R)-oxolan-3-yl]methanamine.

Molecular Properties

Compound NameN-methyl-N-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-1-[(3R)-oxolan-3-yl]methanamine
PubChem CID164642780
Molecular FormulaC12H17F3N2OS
Molecular Weight294.34 g/mol
Exact Mass294.10
IUPAC NameN-methyl-N-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-1-[(3R)-oxolan-3-yl]methanamine
SMILESCc1nc(C(F)(F)F)c(CN(C)C[C@H]2CCOC2)s1
InChIInChI=1S/C12H17F3N2OS/c1-8-16-11(12(13,14)15)10(19-8)6-17(2)5-9-3-4-18-7-9/h9H,3-7H2,1-2H3/t9-/m1/s1
InChIKeyJMXNPNPWCIMZPL-SECBINFHSA-N
XLogP2.94
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-1-[(3R)-oxolan-3-yl]methanamine?
The IUPAC name of N-methyl-N-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-1-[(3R)-oxolan-3-yl]methanamine (CID 164642780) is N-methyl-N-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-1-[(3R)-oxolan-3-yl]methanamine.
What is the SMILES notation for N-methyl-N-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-1-[(3R)-oxolan-3-yl]methanamine?
The canonical SMILES for N-methyl-N-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-1-[(3R)-oxolan-3-yl]methanamine is Cc1nc(C(F)(F)F)c(CN(C)C[C@H]2CCOC2)s1.
What is the InChIKey of N-methyl-N-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-1-[(3R)-oxolan-3-yl]methanamine?
The InChIKey is JMXNPNPWCIMZPL-SECBINFHSA-N. The full InChI is InChI=1S/C12H17F3N2OS/c1-8-16-11(12(13,14)15)10(19-8)6-17(2)5-9-3-4-18-7-9/h9H,3-7H2,1-2H3/t9-/m1/s1.
What are the key properties of N-methyl-N-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-1-[(3R)-oxolan-3-yl]methanamine?
N-methyl-N-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-1-[(3R)-oxolan-3-yl]methanamine has a molecular weight of 294.34 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-1-[(3R)-oxolan-3-yl]methanamine is sourced from PubChem (CID 164642780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).