1-[4-methyl-2-[[(3S)-oxolan-3-yl]methoxy]phenyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine

C18H24N2O2S — CID 97055688

IUPAC1-[4-methyl-2-[[(3S)-oxolan-3-yl]methoxy]phenyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine
SMILESCc1ccc(CNCc2scnc2C)c(OC[C@H]2CCOC2)c1
InChIInChI=1S/C18H24N2O2S/c1-13-3-4-16(8-19-9-18-14(2)20-12-23-18)17(7-13)22-11-15-5-6-21-10-15/h3-4,7,12,15,19H,5-6,8-11H2,1-2H3/t15-/m0/s1
InChIKeyIMWTVLLKTKRKKA-HNNXBMFYSA-N
MW332.47 g/mol
LogP3.47
Rot. Bonds7

About 1-[4-methyl-2-[[(3S)-oxolan-3-yl]methoxy]phenyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine

1-[4-methyl-2-[[(3S)-oxolan-3-yl]methoxy]phenyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine (PubChem CID 97055688) has the molecular formula C18H24N2O2S and a molecular weight of 332.47 g/mol. Its IUPAC name is 1-[4-methyl-2-[[(3S)-oxolan-3-yl]methoxy]phenyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[4-methyl-2-[[(3S)-oxolan-3-yl]methoxy]phenyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine
PubChem CID97055688
Molecular FormulaC18H24N2O2S
Molecular Weight332.47 g/mol
Exact Mass332.16
IUPAC Name1-[4-methyl-2-[[(3S)-oxolan-3-yl]methoxy]phenyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine
SMILESCc1ccc(CNCc2scnc2C)c(OC[C@H]2CCOC2)c1
InChIInChI=1S/C18H24N2O2S/c1-13-3-4-16(8-19-9-18-14(2)20-12-23-18)17(7-13)22-11-15-5-6-21-10-15/h3-4,7,12,15,19H,5-6,8-11H2,1-2H3/t15-/m0/s1
InChIKeyIMWTVLLKTKRKKA-HNNXBMFYSA-N
XLogP3.47
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-2-[[(3S)-oxolan-3-yl]methoxy]phenyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine?
The IUPAC name of 1-[4-methyl-2-[[(3S)-oxolan-3-yl]methoxy]phenyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine (CID 97055688) is 1-[4-methyl-2-[[(3S)-oxolan-3-yl]methoxy]phenyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine.
What is the SMILES notation for 1-[4-methyl-2-[[(3S)-oxolan-3-yl]methoxy]phenyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine?
The canonical SMILES for 1-[4-methyl-2-[[(3S)-oxolan-3-yl]methoxy]phenyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine is Cc1ccc(CNCc2scnc2C)c(OC[C@H]2CCOC2)c1.
What is the InChIKey of 1-[4-methyl-2-[[(3S)-oxolan-3-yl]methoxy]phenyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine?
The InChIKey is IMWTVLLKTKRKKA-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H24N2O2S/c1-13-3-4-16(8-19-9-18-14(2)20-12-23-18)17(7-13)22-11-15-5-6-21-10-15/h3-4,7,12,15,19H,5-6,8-11H2,1-2H3/t15-/m0/s1.
What are the key properties of 1-[4-methyl-2-[[(3S)-oxolan-3-yl]methoxy]phenyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine?
1-[4-methyl-2-[[(3S)-oxolan-3-yl]methoxy]phenyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine has a molecular weight of 332.47 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-2-[[(3S)-oxolan-3-yl]methoxy]phenyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine is sourced from PubChem (CID 97055688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).