1-[5-[(4R)-4-hydroxy-4-(hydroxymethyl)azepane-1-carbonyl]thiophen-2-yl]ethanone

C14H19NO4S — CID 99933082

IUPAC1-[5-[(4R)-4-hydroxy-4-(hydroxymethyl)azepane-1-carbonyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(C(=O)N2CCC[C@](O)(CO)CC2)s1
InChIInChI=1S/C14H19NO4S/c1-10(17)11-3-4-12(20-11)13(18)15-7-2-5-14(19,9-16)6-8-15/h3-4,16,19H,2,5-9H2,1H3/t14-/m1/s1
InChIKeyKRTAXYIHTVGJLY-CQSZACIVSA-N
MW297.38 g/mol
LogP1.30
Rot. Bonds3

About 1-[5-[(4R)-4-hydroxy-4-(hydroxymethyl)azepane-1-carbonyl]thiophen-2-yl]ethanone

1-[5-[(4R)-4-hydroxy-4-(hydroxymethyl)azepane-1-carbonyl]thiophen-2-yl]ethanone (PubChem CID 99933082) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 1-[5-[(4R)-4-hydroxy-4-(hydroxymethyl)azepane-1-carbonyl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[(4R)-4-hydroxy-4-(hydroxymethyl)azepane-1-carbonyl]thiophen-2-yl]ethanone
PubChem CID99933082
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name1-[5-[(4R)-4-hydroxy-4-(hydroxymethyl)azepane-1-carbonyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(C(=O)N2CCC[C@](O)(CO)CC2)s1
InChIInChI=1S/C14H19NO4S/c1-10(17)11-3-4-12(20-11)13(18)15-7-2-5-14(19,9-16)6-8-15/h3-4,16,19H,2,5-9H2,1H3/t14-/m1/s1
InChIKeyKRTAXYIHTVGJLY-CQSZACIVSA-N
XLogP1.30
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[5-[(4R)-4-hydroxy-4-(hydroxymethyl)azepane-1-carbonyl]thiophen-2-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-{5-[(5-Hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)carbonyl]-2-thienyl}ethanone
CID 72846601
{(3R*,4R*)-4-(1-azepanylmethyl)-1-[(5-ethyl-2-thienyl)carbonyl]-3-pyrrolidinyl}methanol
CID 72928615
4-(Hydroxymethyl)-1-[(5-isopropyl-3-thienyl)carbonyl]piperidin-4-ol
CID 56740005
4-(Hydroxymethyl)-1-{[5-(methoxymethyl)-2-thienyl]carbonyl}-4-azepanol
CID 56912060
[3-(Hydroxymethyl)piperidin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 43403151
(4-Ethyl-5-propylthiophen-2-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43403344
(5-Ethyl-4-methylthiophen-2-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43403388
[3-(Hydroxymethyl)piperidin-1-yl]-(5-methyl-4-propylthiophen-2-yl)methanone
CID 43403394
(5-Ethylthiophen-2-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43422429
(5-Ethylthiophen-2-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 54878746
1-(4-{[4-Hydroxy-4-(hydroxymethyl)-1-azepanyl]methyl}-2-thienyl)ethanone
CID 56883691
(5-Ethylthiophen-2-yl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 62356779

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4R)-4-hydroxy-4-(hydroxymethyl)azepane-1-carbonyl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[5-[(4R)-4-hydroxy-4-(hydroxymethyl)azepane-1-carbonyl]thiophen-2-yl]ethanone (CID 99933082) is 1-[5-[(4R)-4-hydroxy-4-(hydroxymethyl)azepane-1-carbonyl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-[(4R)-4-hydroxy-4-(hydroxymethyl)azepane-1-carbonyl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-[(4R)-4-hydroxy-4-(hydroxymethyl)azepane-1-carbonyl]thiophen-2-yl]ethanone is CC(=O)c1ccc(C(=O)N2CCC[C@](O)(CO)CC2)s1.
What is the InChIKey of 1-[5-[(4R)-4-hydroxy-4-(hydroxymethyl)azepane-1-carbonyl]thiophen-2-yl]ethanone?
The InChIKey is KRTAXYIHTVGJLY-CQSZACIVSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-10(17)11-3-4-12(20-11)13(18)15-7-2-5-14(19,9-16)6-8-15/h3-4,16,19H,2,5-9H2,1H3/t14-/m1/s1.
What are the key properties of 1-[5-[(4R)-4-hydroxy-4-(hydroxymethyl)azepane-1-carbonyl]thiophen-2-yl]ethanone?
1-[5-[(4R)-4-hydroxy-4-(hydroxymethyl)azepane-1-carbonyl]thiophen-2-yl]ethanone has a molecular weight of 297.38 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4R)-4-hydroxy-4-(hydroxymethyl)azepane-1-carbonyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 99933082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).