4-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-3-methyl-1,4-diazepan-2-one

C17H21N3O2S — CID 126786320

IUPAC4-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-3-methyl-1,4-diazepan-2-one
SMILESCOc1ccccc1-c1nc(CN2CCCNC(=O)C2C)cs1
InChIInChI=1S/C17H21N3O2S/c1-12-16(21)18-8-5-9-20(12)10-13-11-23-17(19-13)14-6-3-4-7-15(14)22-2/h3-4,6-7,11-12H,5,8-10H2,1-2H3,(H,18,21)
InChIKeyGLGNQZIQFOSAJA-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.53
Rot. Bonds4

About 4-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-3-methyl-1,4-diazepan-2-one

4-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-3-methyl-1,4-diazepan-2-one (PubChem CID 126786320) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 4-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-3-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-3-methyl-1,4-diazepan-2-one
PubChem CID126786320
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name4-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-3-methyl-1,4-diazepan-2-one
SMILESCOc1ccccc1-c1nc(CN2CCCNC(=O)C2C)cs1
InChIInChI=1S/C17H21N3O2S/c1-12-16(21)18-8-5-9-20(12)10-13-11-23-17(19-13)14-6-3-4-7-15(14)22-2/h3-4,6-7,11-12H,5,8-10H2,1-2H3,(H,18,21)
InChIKeyGLGNQZIQFOSAJA-UHFFFAOYSA-N
XLogP2.53
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-3-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-3-methyl-1,4-diazepan-2-one (CID 126786320) is 4-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-3-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-3-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-3-methyl-1,4-diazepan-2-one is COc1ccccc1-c1nc(CN2CCCNC(=O)C2C)cs1.
What is the InChIKey of 4-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-3-methyl-1,4-diazepan-2-one?
The InChIKey is GLGNQZIQFOSAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-12-16(21)18-8-5-9-20(12)10-13-11-23-17(19-13)14-6-3-4-7-15(14)22-2/h3-4,6-7,11-12H,5,8-10H2,1-2H3,(H,18,21).
What are the key properties of 4-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-3-methyl-1,4-diazepan-2-one?
4-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-3-methyl-1,4-diazepan-2-one has a molecular weight of 331.44 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-3-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 126786320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).