6-hydroxy-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

C21H22N4O2S — CID 45159616

IUPAC6-hydroxy-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
SMILESO=C1CN(Cc2cnc(-c3ccccc3)s2)CC(O)CN1Cc1cccnc1
InChIInChI=1S/C21H22N4O2S/c26-18-12-24(14-19-10-23-21(28-19)17-6-2-1-3-7-17)15-20(27)25(13-18)11-16-5-4-8-22-9-16/h1-10,18,26H,11-15H2
InChIKeyCCKZMGZPSOFION-UHFFFAOYSA-N
MW394.50 g/mol
LogP2.41
Rot. Bonds5

About 6-hydroxy-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

6-hydroxy-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one (PubChem CID 45159616) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 6-hydroxy-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name6-hydroxy-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
PubChem CID45159616
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name6-hydroxy-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
SMILESO=C1CN(Cc2cnc(-c3ccccc3)s2)CC(O)CN1Cc1cccnc1
InChIInChI=1S/C21H22N4O2S/c26-18-12-24(14-19-10-23-21(28-19)17-6-2-1-3-7-17)15-20(27)25(13-18)11-16-5-4-8-22-9-16/h1-10,18,26H,11-15H2
InChIKeyCCKZMGZPSOFION-UHFFFAOYSA-N
XLogP2.41
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one?
The IUPAC name of 6-hydroxy-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one (CID 45159616) is 6-hydroxy-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one.
What is the SMILES notation for 6-hydroxy-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one?
The canonical SMILES for 6-hydroxy-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one is O=C1CN(Cc2cnc(-c3ccccc3)s2)CC(O)CN1Cc1cccnc1.
What is the InChIKey of 6-hydroxy-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one?
The InChIKey is CCKZMGZPSOFION-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c26-18-12-24(14-19-10-23-21(28-19)17-6-2-1-3-7-17)15-20(27)25(13-18)11-16-5-4-8-22-9-16/h1-10,18,26H,11-15H2.
What are the key properties of 6-hydroxy-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one?
6-hydroxy-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one has a molecular weight of 394.50 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one is sourced from PubChem (CID 45159616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).