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

C21H22N4O2S — CID 26135448

IUPAC(6R)-6-hydroxy-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
SMILESO=C1CN(Cc2cnc(-c3ccccc3)s2)C[C@@H](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/t18-/m1/s1
InChIKeyCCKZMGZPSOFION-GOSISDBHSA-N
MW394.50 g/mol
LogP2.41
Rot. Bonds5

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

(6R)-6-hydroxy-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one (PubChem CID 26135448) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is (6R)-6-hydroxy-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name(6R)-6-hydroxy-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
PubChem CID26135448
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name(6R)-6-hydroxy-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
SMILESO=C1CN(Cc2cnc(-c3ccccc3)s2)C[C@@H](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/t18-/m1/s1
InChIKeyCCKZMGZPSOFION-GOSISDBHSA-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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Related Compounds

6-hydroxy-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 45159616
(6R)-6-hydroxy-1-(pyridin-3-ylmethyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-diazepan-2-one
CID 26138380
4-[(2-chloro-4,5-dimethoxyphenyl)methyl]-6-hydroxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 45162280
(6R)-4-[(2-chloro-4,5-dimethoxyphenyl)methyl]-6-hydroxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 26219722
4-(furan-3-ylmethyl)-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 45163898
(3aS,6aS)-5-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
CID 154570847
(6S)-4-[(2-methyl-1H-imidazol-5-yl)methyl]-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 26136003
(6R)-6-phenylmethoxy-4-(1H-pyrazol-5-ylmethyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 26215263
4-hydroxy-1-(pyridin-3-ylmethyl)piperidin-2-one
CID 117013986
1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-4-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 45165087
8-[(4-phenylphenyl)methyl]-2-(pyridin-3-ylmethyl)-6,7,9,9a-tetrahydro-3H-pyrazino[1,2-a]pyrazine-1,4-dione
CID 162525205
4-(4,5-diphenyl-1H-imidazol-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
CID 45209025

Frequently Asked Questions

What is the IUPAC name of (6R)-6-hydroxy-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one?
The IUPAC name of (6R)-6-hydroxy-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one (CID 26135448) is (6R)-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 (6R)-6-hydroxy-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one?
The canonical SMILES for (6R)-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)C[C@@H](O)CN1Cc1cccnc1.
What is the InChIKey of (6R)-6-hydroxy-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one?
The InChIKey is CCKZMGZPSOFION-GOSISDBHSA-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/t18-/m1/s1.
What are the key properties of (6R)-6-hydroxy-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one?
(6R)-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 (6R)-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 26135448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).