3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]propan-1-one

C19H25N3O4 — CID 110128584

IUPAC3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]propan-1-one
SMILESCc1noc(C)c1CCC(=O)N1CC[C@H](Oc2cccnc2)[C@@H](O)CC1
InChIInChI=1S/C19H25N3O4/c1-13-16(14(2)26-21-13)5-6-19(24)22-10-7-17(23)18(8-11-22)25-15-4-3-9-20-12-15/h3-4,9,12,17-18,23H,5-8,10-11H2,1-2H3/t17-,18-/m0/s1
InChIKeyZROKARCOFBPYGP-ROUUACIJSA-N
MW359.43 g/mol
LogP2.05
Rot. Bonds5

About 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]propan-1-one

3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]propan-1-one (PubChem CID 110128584) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]propan-1-one
PubChem CID110128584
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]propan-1-one
SMILESCc1noc(C)c1CCC(=O)N1CC[C@H](Oc2cccnc2)[C@@H](O)CC1
InChIInChI=1S/C19H25N3O4/c1-13-16(14(2)26-21-13)5-6-19(24)22-10-7-17(23)18(8-11-22)25-15-4-3-9-20-12-15/h3-4,9,12,17-18,23H,5-8,10-11H2,1-2H3/t17-,18-/m0/s1
InChIKeyZROKARCOFBPYGP-ROUUACIJSA-N
XLogP2.05
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-pyridin-3-yloxypiperidin-1-yl)ethanone
CID 90566099
(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]methanone
CID 110128660
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S)-3-pyridin-3-yloxypyrrolidin-1-yl]ethanone
CID 129382162
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]propan-1-one
CID 124835282
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]propan-1-one
CID 25476995
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-(4-pyridin-3-yloxypiperidin-1-yl)methanone
CID 46968195
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-3-pyrazin-2-yloxypiperidin-1-yl]propan-1-one
CID 100644730
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S)-3-pyrazin-2-yloxypiperidin-1-yl]propan-1-one
CID 100644715
(2,4-dimethylpyrimidin-5-yl)-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]methanone
CID 110128640
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(1,8-naphthyridin-2-yl)piperidin-1-yl]propan-1-one
CID 155799614
1-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]-2-thiophen-3-ylethanone
CID 110128586
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 90493170

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]propan-1-one?
The IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]propan-1-one (CID 110128584) is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]propan-1-one?
The canonical SMILES for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]propan-1-one is Cc1noc(C)c1CCC(=O)N1CC[C@H](Oc2cccnc2)[C@@H](O)CC1.
What is the InChIKey of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]propan-1-one?
The InChIKey is ZROKARCOFBPYGP-ROUUACIJSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-13-16(14(2)26-21-13)5-6-19(24)22-10-7-17(23)18(8-11-22)25-15-4-3-9-20-12-15/h3-4,9,12,17-18,23H,5-8,10-11H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]propan-1-one?
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]propan-1-one has a molecular weight of 359.43 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]propan-1-one is sourced from PubChem (CID 110128584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).