1-[4-methoxy-3-[[2-(4-methyl-1,3-thiazol-2-yl)propan-2-ylamino]methyl]phenyl]ethanone

C17H22N2O2S — CID 75423287

IUPAC1-[4-methoxy-3-[[2-(4-methyl-1,3-thiazol-2-yl)propan-2-ylamino]methyl]phenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CNC(C)(C)c1nc(C)cs1
InChIInChI=1S/C17H22N2O2S/c1-11-10-22-16(19-11)17(3,4)18-9-14-8-13(12(2)20)6-7-15(14)21-5/h6-8,10,18H,9H2,1-5H3
InChIKeyNVOSDOUZQWPDCM-UHFFFAOYSA-N
MW318.44 g/mol
LogP3.69
Rot. Bonds6

About 1-[4-methoxy-3-[[2-(4-methyl-1,3-thiazol-2-yl)propan-2-ylamino]methyl]phenyl]ethanone

1-[4-methoxy-3-[[2-(4-methyl-1,3-thiazol-2-yl)propan-2-ylamino]methyl]phenyl]ethanone (PubChem CID 75423287) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is 1-[4-methoxy-3-[[2-(4-methyl-1,3-thiazol-2-yl)propan-2-ylamino]methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-methoxy-3-[[2-(4-methyl-1,3-thiazol-2-yl)propan-2-ylamino]methyl]phenyl]ethanone
PubChem CID75423287
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name1-[4-methoxy-3-[[2-(4-methyl-1,3-thiazol-2-yl)propan-2-ylamino]methyl]phenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CNC(C)(C)c1nc(C)cs1
InChIInChI=1S/C17H22N2O2S/c1-11-10-22-16(19-11)17(3,4)18-9-14-8-13(12(2)20)6-7-15(14)21-5/h6-8,10,18H,9H2,1-5H3
InChIKeyNVOSDOUZQWPDCM-UHFFFAOYSA-N
XLogP3.69
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-3-[[2-(4-methyl-1,3-thiazol-2-yl)propan-2-ylamino]methyl]phenyl]ethanone?
The IUPAC name of 1-[4-methoxy-3-[[2-(4-methyl-1,3-thiazol-2-yl)propan-2-ylamino]methyl]phenyl]ethanone (CID 75423287) is 1-[4-methoxy-3-[[2-(4-methyl-1,3-thiazol-2-yl)propan-2-ylamino]methyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-methoxy-3-[[2-(4-methyl-1,3-thiazol-2-yl)propan-2-ylamino]methyl]phenyl]ethanone?
The canonical SMILES for 1-[4-methoxy-3-[[2-(4-methyl-1,3-thiazol-2-yl)propan-2-ylamino]methyl]phenyl]ethanone is COc1ccc(C(C)=O)cc1CNC(C)(C)c1nc(C)cs1.
What is the InChIKey of 1-[4-methoxy-3-[[2-(4-methyl-1,3-thiazol-2-yl)propan-2-ylamino]methyl]phenyl]ethanone?
The InChIKey is NVOSDOUZQWPDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-11-10-22-16(19-11)17(3,4)18-9-14-8-13(12(2)20)6-7-15(14)21-5/h6-8,10,18H,9H2,1-5H3.
What are the key properties of 1-[4-methoxy-3-[[2-(4-methyl-1,3-thiazol-2-yl)propan-2-ylamino]methyl]phenyl]ethanone?
1-[4-methoxy-3-[[2-(4-methyl-1,3-thiazol-2-yl)propan-2-ylamino]methyl]phenyl]ethanone has a molecular weight of 318.44 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-3-[[2-(4-methyl-1,3-thiazol-2-yl)propan-2-ylamino]methyl]phenyl]ethanone is sourced from PubChem (CID 75423287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).