1-[4-(1,3-dioxolan-2-yl)phenyl]-N-[(2-propyl-1,3-thiazol-5-yl)methyl]methanamine

C17H22N2O2S — CID 75380253

IUPAC1-[4-(1,3-dioxolan-2-yl)phenyl]-N-[(2-propyl-1,3-thiazol-5-yl)methyl]methanamine
SMILESCCCc1ncc(CNCc2ccc(C3OCCO3)cc2)s1
InChIInChI=1S/C17H22N2O2S/c1-2-3-16-19-12-15(22-16)11-18-10-13-4-6-14(7-5-13)17-20-8-9-21-17/h4-7,12,17-18H,2-3,8-11H2,1H3
InChIKeyVQXRNJULQXUSCB-UHFFFAOYSA-N
MW318.44 g/mol
LogP3.43
Rot. Bonds7

About 1-[4-(1,3-dioxolan-2-yl)phenyl]-N-[(2-propyl-1,3-thiazol-5-yl)methyl]methanamine

1-[4-(1,3-dioxolan-2-yl)phenyl]-N-[(2-propyl-1,3-thiazol-5-yl)methyl]methanamine (PubChem CID 75380253) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is 1-[4-(1,3-dioxolan-2-yl)phenyl]-N-[(2-propyl-1,3-thiazol-5-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[4-(1,3-dioxolan-2-yl)phenyl]-N-[(2-propyl-1,3-thiazol-5-yl)methyl]methanamine
PubChem CID75380253
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name1-[4-(1,3-dioxolan-2-yl)phenyl]-N-[(2-propyl-1,3-thiazol-5-yl)methyl]methanamine
SMILESCCCc1ncc(CNCc2ccc(C3OCCO3)cc2)s1
InChIInChI=1S/C17H22N2O2S/c1-2-3-16-19-12-15(22-16)11-18-10-13-4-6-14(7-5-13)17-20-8-9-21-17/h4-7,12,17-18H,2-3,8-11H2,1H3
InChIKeyVQXRNJULQXUSCB-UHFFFAOYSA-N
XLogP3.43
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-dioxolan-2-yl)phenyl]-N-[(2-propyl-1,3-thiazol-5-yl)methyl]methanamine?
The IUPAC name of 1-[4-(1,3-dioxolan-2-yl)phenyl]-N-[(2-propyl-1,3-thiazol-5-yl)methyl]methanamine (CID 75380253) is 1-[4-(1,3-dioxolan-2-yl)phenyl]-N-[(2-propyl-1,3-thiazol-5-yl)methyl]methanamine.
What is the SMILES notation for 1-[4-(1,3-dioxolan-2-yl)phenyl]-N-[(2-propyl-1,3-thiazol-5-yl)methyl]methanamine?
The canonical SMILES for 1-[4-(1,3-dioxolan-2-yl)phenyl]-N-[(2-propyl-1,3-thiazol-5-yl)methyl]methanamine is CCCc1ncc(CNCc2ccc(C3OCCO3)cc2)s1.
What is the InChIKey of 1-[4-(1,3-dioxolan-2-yl)phenyl]-N-[(2-propyl-1,3-thiazol-5-yl)methyl]methanamine?
The InChIKey is VQXRNJULQXUSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-2-3-16-19-12-15(22-16)11-18-10-13-4-6-14(7-5-13)17-20-8-9-21-17/h4-7,12,17-18H,2-3,8-11H2,1H3.
What are the key properties of 1-[4-(1,3-dioxolan-2-yl)phenyl]-N-[(2-propyl-1,3-thiazol-5-yl)methyl]methanamine?
1-[4-(1,3-dioxolan-2-yl)phenyl]-N-[(2-propyl-1,3-thiazol-5-yl)methyl]methanamine has a molecular weight of 318.44 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-dioxolan-2-yl)phenyl]-N-[(2-propyl-1,3-thiazol-5-yl)methyl]methanamine is sourced from PubChem (CID 75380253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).