1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-3-(5-thiophen-2-ylfuran-2-yl)propan-1-one

C17H21NO4S — CID 70718616

IUPAC1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-3-(5-thiophen-2-ylfuran-2-yl)propan-1-one
SMILESO=C(CCc1ccc(-c2cccs2)o1)N1CCOCC(CO)C1
InChIInChI=1S/C17H21NO4S/c19-11-13-10-18(7-8-21-12-13)17(20)6-4-14-3-5-15(22-14)16-2-1-9-23-16/h1-3,5,9,13,19H,4,6-8,10-12H2
InChIKeyBLLVHWLVENUKLC-UHFFFAOYSA-N
MW335.42 g/mol
LogP2.41
Rot. Bonds5

About 1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-3-(5-thiophen-2-ylfuran-2-yl)propan-1-one

1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-3-(5-thiophen-2-ylfuran-2-yl)propan-1-one (PubChem CID 70718616) has the molecular formula C17H21NO4S and a molecular weight of 335.42 g/mol. Its IUPAC name is 1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-3-(5-thiophen-2-ylfuran-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-3-(5-thiophen-2-ylfuran-2-yl)propan-1-one
PubChem CID70718616
Molecular FormulaC17H21NO4S
Molecular Weight335.42 g/mol
Exact Mass335.12
IUPAC Name1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-3-(5-thiophen-2-ylfuran-2-yl)propan-1-one
SMILESO=C(CCc1ccc(-c2cccs2)o1)N1CCOCC(CO)C1
InChIInChI=1S/C17H21NO4S/c19-11-13-10-18(7-8-21-12-13)17(20)6-4-14-3-5-15(22-14)16-2-1-9-23-16/h1-3,5,9,13,19H,4,6-8,10-12H2
InChIKeyBLLVHWLVENUKLC-UHFFFAOYSA-N
XLogP2.41
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[3-(5-thiophen-2-ylfuran-2-yl)propanoyl]morpholin-3-yl]acetamide
CID 56908769
1-[2-(oxolan-3-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-3-(5-thiophen-2-ylfuran-2-yl)propan-1-one
CID 169415555
1-(2-oxa-9-azaspiro[4.5]decan-9-yl)-3-(5-thiophen-2-ylfuran-2-yl)propan-1-one
CID 72874083
(3aS,6aS)-N-cyclopropyl-5-[3-(5-thiophen-2-ylfuran-2-yl)propanoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide
CID 169411640
4-methoxy-2-methyl-9-[3-(5-thiophen-2-ylfuran-2-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-1-one
CID 171908509
1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-3-(5-thiophen-2-ylfuran-2-yl)propan-1-one
CID 118794992
3-[3-(5-thiophen-2-ylfuran-2-yl)propanoyl]-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one
CID 154817885
(3aS,6aS)-N-cyclopropyl-5-[3-(5-thiophen-2-ylfuran-2-yl)propanoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;formic acid
CID 171338722
1-[3-(hydroxymethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 43422310
1-(1,3-oxazolidin-3-yl)-3-thiophen-2-ylpropan-1-one
CID 110740009
1-[6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]-3-thiophen-2-ylpropan-1-one
CID 110115319
1-[(6R)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]-3-thiophen-2-ylpropan-1-one
CID 124947144

Frequently Asked Questions

What is the IUPAC name of 1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-3-(5-thiophen-2-ylfuran-2-yl)propan-1-one?
The IUPAC name of 1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-3-(5-thiophen-2-ylfuran-2-yl)propan-1-one (CID 70718616) is 1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-3-(5-thiophen-2-ylfuran-2-yl)propan-1-one.
What is the SMILES notation for 1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-3-(5-thiophen-2-ylfuran-2-yl)propan-1-one?
The canonical SMILES for 1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-3-(5-thiophen-2-ylfuran-2-yl)propan-1-one is O=C(CCc1ccc(-c2cccs2)o1)N1CCOCC(CO)C1.
What is the InChIKey of 1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-3-(5-thiophen-2-ylfuran-2-yl)propan-1-one?
The InChIKey is BLLVHWLVENUKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4S/c19-11-13-10-18(7-8-21-12-13)17(20)6-4-14-3-5-15(22-14)16-2-1-9-23-16/h1-3,5,9,13,19H,4,6-8,10-12H2.
What are the key properties of 1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-3-(5-thiophen-2-ylfuran-2-yl)propan-1-one?
1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-3-(5-thiophen-2-ylfuran-2-yl)propan-1-one has a molecular weight of 335.42 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-3-(5-thiophen-2-ylfuran-2-yl)propan-1-one is sourced from PubChem (CID 70718616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).