1-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]-2-thiophen-3-ylethanone

C17H20N2O3S — CID 110128586

IUPAC1-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]-2-thiophen-3-ylethanone
SMILESO=C(Cc1ccsc1)N1CC[C@H](Oc2cccnc2)[C@@H](O)CC1
InChIInChI=1S/C17H20N2O3S/c20-15-3-7-19(17(21)10-13-5-9-23-12-13)8-4-16(15)22-14-2-1-6-18-11-14/h1-2,5-6,9,11-12,15-16,20H,3-4,7-8,10H2/t15-,16-/m0/s1
InChIKeyNGVHODLXLDEYDT-HOTGVXAUSA-N
MW332.42 g/mol
LogP2.12
Rot. Bonds4

About 1-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]-2-thiophen-3-ylethanone

1-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]-2-thiophen-3-ylethanone (PubChem CID 110128586) has the molecular formula C17H20N2O3S and a molecular weight of 332.42 g/mol. Its IUPAC name is 1-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]-2-thiophen-3-ylethanone
PubChem CID110128586
Molecular FormulaC17H20N2O3S
Molecular Weight332.42 g/mol
Exact Mass332.12
IUPAC Name1-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]-2-thiophen-3-ylethanone
SMILESO=C(Cc1ccsc1)N1CC[C@H](Oc2cccnc2)[C@@H](O)CC1
InChIInChI=1S/C17H20N2O3S/c20-15-3-7-19(17(21)10-13-5-9-23-12-13)8-4-16(15)22-14-2-1-6-18-11-14/h1-2,5-6,9,11-12,15-16,20H,3-4,7-8,10H2/t15-,16-/m0/s1
InChIKeyNGVHODLXLDEYDT-HOTGVXAUSA-N
XLogP2.12
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]-2-thiophen-3-ylethanone with MolForge

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Launch Full Analysis

Related Compounds

1-[3-[(3-chloro-4-pyridinyl)oxy]pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 121017511
1-[4-(5-phenyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]-2-thiophen-3-ylethanone
CID 26321904
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
1-(4-pyridin-3-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl)-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid
CID 155854707
N-pyridin-3-yl-8-(2-thiophen-3-ylacetyl)-1-oxa-8-azaspiro[4.5]decane-2-carboxamide
CID 134076522
1-[4-(2-hydroxyethyl)piperidin-1-yl]-2-thiophen-3-ylethanone
CID 121200714
2,3-dihydro-1H-inden-5-yl-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]methanone
CID 110128628
(2,4-dimethylpyrimidin-5-yl)-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]methanone
CID 110128640
2-(4-nitrophenyl)-1-(4-pyridin-3-yloxypiperidin-1-yl)ethanone
CID 90566015
1-(azocan-1-yl)-2-thiophen-3-ylethanone
CID 112769654
(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]methanone
CID 110128660
(4aS,7R,7aR)-7-pyridin-3-yloxy-4-(thiophen-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365503

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]-2-thiophen-3-ylethanone?
The IUPAC name of 1-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]-2-thiophen-3-ylethanone (CID 110128586) is 1-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]-2-thiophen-3-ylethanone?
The canonical SMILES for 1-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]-2-thiophen-3-ylethanone is O=C(Cc1ccsc1)N1CC[C@H](Oc2cccnc2)[C@@H](O)CC1.
What is the InChIKey of 1-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]-2-thiophen-3-ylethanone?
The InChIKey is NGVHODLXLDEYDT-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H20N2O3S/c20-15-3-7-19(17(21)10-13-5-9-23-12-13)8-4-16(15)22-14-2-1-6-18-11-14/h1-2,5-6,9,11-12,15-16,20H,3-4,7-8,10H2/t15-,16-/m0/s1.
What are the key properties of 1-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]-2-thiophen-3-ylethanone?
1-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]-2-thiophen-3-ylethanone has a molecular weight of 332.42 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]-2-thiophen-3-ylethanone is sourced from PubChem (CID 110128586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).