(3S,4R)-4-[4-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4-diazepan-1-yl]oxolan-3-ol

C19H25N3O2S — CID 133133988

IUPAC(3S,4R)-4-[4-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4-diazepan-1-yl]oxolan-3-ol
SMILESO[C@@H]1COC[C@H]1N1CCCN(Cc2nc(-c3ccccc3)cs2)CC1
InChIInChI=1S/C19H25N3O2S/c23-18-13-24-12-17(18)22-8-4-7-21(9-10-22)11-19-20-16(14-25-19)15-5-2-1-3-6-15/h1-3,5-6,14,17-18,23H,4,7-13H2/t17-,18-/m1/s1
InChIKeyVZHZDYBTVSBDQB-QZTJIDSGSA-N
MW359.50 g/mol
LogP2.08
Rot. Bonds4

About (3S,4R)-4-[4-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4-diazepan-1-yl]oxolan-3-ol

(3S,4R)-4-[4-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4-diazepan-1-yl]oxolan-3-ol (PubChem CID 133133988) has the molecular formula C19H25N3O2S and a molecular weight of 359.50 g/mol. Its IUPAC name is (3S,4R)-4-[4-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4-diazepan-1-yl]oxolan-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-[4-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4-diazepan-1-yl]oxolan-3-ol
PubChem CID133133988
Molecular FormulaC19H25N3O2S
Molecular Weight359.50 g/mol
Exact Mass359.17
IUPAC Name(3S,4R)-4-[4-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4-diazepan-1-yl]oxolan-3-ol
SMILESO[C@@H]1COC[C@H]1N1CCCN(Cc2nc(-c3ccccc3)cs2)CC1
InChIInChI=1S/C19H25N3O2S/c23-18-13-24-12-17(18)22-8-4-7-21(9-10-22)11-19-20-16(14-25-19)15-5-2-1-3-6-15/h1-3,5-6,14,17-18,23H,4,7-13H2/t17-,18-/m1/s1
InChIKeyVZHZDYBTVSBDQB-QZTJIDSGSA-N
XLogP2.08
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S,4R)-4-[4-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4-diazepan-1-yl]oxolan-3-ol with MolForge

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Related Compounds

2-[(4-ethyl-1,4-diazepan-1-yl)methyl]-4-phenyl-1,3-thiazole;methane
CID 158416700
1-(azepan-1-yl)-2-[4-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]ethanone
CID 30485899
2-[(4,4-difluoropiperidin-1-yl)methyl]-4-phenyl-1,3-thiazole
CID 77095750
(3S,4R)-4-[4-[(5-chlorofuran-2-yl)methyl]-1,4-diazepan-1-yl]oxolan-3-ol
CID 133131382
2-[(3S)-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidin-3-yl]acetamide
CID 97160299
2-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-4-phenyl-1,3-thiazole
CID 30463446
N-tert-butyl-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboxamide
CID 30463914
2-[[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]methyl]-4-phenyl-1,3-thiazole
CID 171690826
4-[2-(piperidin-1-ylmethyl)-1,3-thiazol-4-yl]aniline
CID 70524977
4-naphthalen-2-yl-2-(piperidin-1-ylmethyl)-1,3-thiazole
CID 84566788
(3S,4S)-4-ethoxy-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-ol
CID 91778652
(2R)-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 122038220

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[4-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4-diazepan-1-yl]oxolan-3-ol?
The IUPAC name of (3S,4R)-4-[4-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4-diazepan-1-yl]oxolan-3-ol (CID 133133988) is (3S,4R)-4-[4-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4-diazepan-1-yl]oxolan-3-ol.
What is the SMILES notation for (3S,4R)-4-[4-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4-diazepan-1-yl]oxolan-3-ol?
The canonical SMILES for (3S,4R)-4-[4-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4-diazepan-1-yl]oxolan-3-ol is O[C@@H]1COC[C@H]1N1CCCN(Cc2nc(-c3ccccc3)cs2)CC1.
What is the InChIKey of (3S,4R)-4-[4-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4-diazepan-1-yl]oxolan-3-ol?
The InChIKey is VZHZDYBTVSBDQB-QZTJIDSGSA-N. The full InChI is InChI=1S/C19H25N3O2S/c23-18-13-24-12-17(18)22-8-4-7-21(9-10-22)11-19-20-16(14-25-19)15-5-2-1-3-6-15/h1-3,5-6,14,17-18,23H,4,7-13H2/t17-,18-/m1/s1.
What are the key properties of (3S,4R)-4-[4-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4-diazepan-1-yl]oxolan-3-ol?
(3S,4R)-4-[4-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4-diazepan-1-yl]oxolan-3-ol has a molecular weight of 359.50 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[4-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4-diazepan-1-yl]oxolan-3-ol is sourced from PubChem (CID 133133988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).