(6-hydroxy-1,4-oxazepan-4-yl)-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone

C16H18N2O3S — CID 70709910

IUPAC(6-hydroxy-1,4-oxazepan-4-yl)-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone
SMILESCc1nc(-c2ccccc2)c(C(=O)N2CCOCC(O)C2)s1
InChIInChI=1S/C16H18N2O3S/c1-11-17-14(12-5-3-2-4-6-12)15(22-11)16(20)18-7-8-21-10-13(19)9-18/h2-6,13,19H,7-10H2,1H3
InChIKeyWVIGLBZASSMAGR-UHFFFAOYSA-N
MW318.40 g/mol
LogP1.95
Rot. Bonds2

About (6-hydroxy-1,4-oxazepan-4-yl)-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone

(6-hydroxy-1,4-oxazepan-4-yl)-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone (PubChem CID 70709910) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is (6-hydroxy-1,4-oxazepan-4-yl)-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name(6-hydroxy-1,4-oxazepan-4-yl)-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone
PubChem CID70709910
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name(6-hydroxy-1,4-oxazepan-4-yl)-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone
SMILESCc1nc(-c2ccccc2)c(C(=O)N2CCOCC(O)C2)s1
InChIInChI=1S/C16H18N2O3S/c1-11-17-14(12-5-3-2-4-6-12)15(22-11)16(20)18-7-8-21-10-13(19)9-18/h2-6,13,19H,7-10H2,1H3
InChIKeyWVIGLBZASSMAGR-UHFFFAOYSA-N
XLogP1.95
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2-methyl-4-phenyl-1,3-thiazol-5-yl)-pyrrolidin-1-ylmethanone
CID 24638936
(3R)-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylic acid
CID 99821823
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]methanone
CID 39996426
(4-benzylpiperazin-1-yl)-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone
CID 9071369
[4-(1-aminoethyl)piperidin-1-yl]-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone;dihydrochloride
CID 119516712
[(3R)-3-(1-methylimidazol-2-yl)piperidin-1-yl]-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone
CID 96573315
3-fluoro-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 120688243
2-methyl-4-(4-phenylphenyl)-1,3-thiazole-5-carboxylic acid
CID 95495373
(2-amino-4-phenyl-1,3-thiazol-5-yl)-(3-methylpiperidin-1-yl)methanone
CID 82035056
[2-(furan-2-yl)-4-phenyl-1,3-thiazol-5-yl]-morpholin-4-ylmethanone
CID 36704275
(4-benzyl-1,4-diazepan-1-yl)-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone
CID 30545018
[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone
CID 112800819

Frequently Asked Questions

What is the IUPAC name of (6-hydroxy-1,4-oxazepan-4-yl)-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone?
The IUPAC name of (6-hydroxy-1,4-oxazepan-4-yl)-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone (CID 70709910) is (6-hydroxy-1,4-oxazepan-4-yl)-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone.
What is the SMILES notation for (6-hydroxy-1,4-oxazepan-4-yl)-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone?
The canonical SMILES for (6-hydroxy-1,4-oxazepan-4-yl)-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone is Cc1nc(-c2ccccc2)c(C(=O)N2CCOCC(O)C2)s1.
What is the InChIKey of (6-hydroxy-1,4-oxazepan-4-yl)-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone?
The InChIKey is WVIGLBZASSMAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-11-17-14(12-5-3-2-4-6-12)15(22-11)16(20)18-7-8-21-10-13(19)9-18/h2-6,13,19H,7-10H2,1H3.
What are the key properties of (6-hydroxy-1,4-oxazepan-4-yl)-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone?
(6-hydroxy-1,4-oxazepan-4-yl)-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone has a molecular weight of 318.40 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-hydroxy-1,4-oxazepan-4-yl)-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 70709910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).