(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]methanone

C18H23N3O4 — CID 110128660

IUPAC(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]methanone
SMILESCCc1noc(C)c1C(=O)N1CC[C@H](Oc2cccnc2)[C@@H](O)CC1
InChIInChI=1S/C18H23N3O4/c1-3-14-17(12(2)25-20-14)18(23)21-9-6-15(22)16(7-10-21)24-13-5-4-8-19-11-13/h4-5,8,11,15-16,22H,3,6-7,9-10H2,1-2H3/t15-,16-/m0/s1
InChIKeyPAKCBVCYQFLLRV-HOTGVXAUSA-N
MW345.40 g/mol
LogP1.98
Rot. Bonds4

About (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]methanone

(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]methanone (PubChem CID 110128660) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]methanone.

Molecular Properties

Compound Name(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]methanone
PubChem CID110128660
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]methanone
SMILESCCc1noc(C)c1C(=O)N1CC[C@H](Oc2cccnc2)[C@@H](O)CC1
InChIInChI=1S/C18H23N3O4/c1-3-14-17(12(2)25-20-14)18(23)21-9-6-15(22)16(7-10-21)24-13-5-4-8-19-11-13/h4-5,8,11,15-16,22H,3,6-7,9-10H2,1-2H3/t15-,16-/m0/s1
InChIKeyPAKCBVCYQFLLRV-HOTGVXAUSA-N
XLogP1.98
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

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
(3-ethyl-5-methyl-1,2-oxazol-4-yl)-(4-hydroxypiperidin-1-yl)methanone
CID 43416021
(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-(4-methylphenoxy)piperidin-1-yl]methanone
CID 70765790
(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]methanone
CID 45234686
(2,4-dimethylpyrimidin-5-yl)-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]methanone
CID 110128640
[1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-phenylmethanone
CID 33363652
(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]methanone
CID 95758964
2-[(3S,4S)-4-(3-bromophenoxy)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110079662
2,3-dihydro-1H-inden-5-yl-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]methanone
CID 110128628
(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone
CID 155990971
(3-ethyl-5-methyl-1,2-oxazol-4-yl)-(3-hydroxyazetidin-1-yl)methanone
CID 63105123
[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

Frequently Asked Questions

What is the IUPAC name of (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]methanone?
The IUPAC name of (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]methanone (CID 110128660) is (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]methanone.
What is the SMILES notation for (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]methanone?
The canonical SMILES for (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]methanone is CCc1noc(C)c1C(=O)N1CC[C@H](Oc2cccnc2)[C@@H](O)CC1.
What is the InChIKey of (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]methanone?
The InChIKey is PAKCBVCYQFLLRV-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-3-14-17(12(2)25-20-14)18(23)21-9-6-15(22)16(7-10-21)24-13-5-4-8-19-11-13/h4-5,8,11,15-16,22H,3,6-7,9-10H2,1-2H3/t15-,16-/m0/s1.
What are the key properties of (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]methanone?
(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]methanone has a molecular weight of 345.40 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]methanone is sourced from PubChem (CID 110128660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).