1-[6-hydroxy-4-[5-(methoxymethyl)thiophene-2-carbonyl]-1,4-diazepan-1-yl]ethanone

C14H20N2O4S — CID 74241719

IUPAC1-[6-hydroxy-4-[5-(methoxymethyl)thiophene-2-carbonyl]-1,4-diazepan-1-yl]ethanone
SMILESCOCc1ccc(C(=O)N2CCN(C(C)=O)CC(O)C2)s1
InChIInChI=1S/C14H20N2O4S/c1-10(17)15-5-6-16(8-11(18)7-15)14(19)13-4-3-12(21-13)9-20-2/h3-4,11,18H,5-9H2,1-2H3
InChIKeyMKRCUXLEYOWIHX-UHFFFAOYSA-N
MW312.39 g/mol
LogP0.56
Rot. Bonds3

About 1-[6-hydroxy-4-[5-(methoxymethyl)thiophene-2-carbonyl]-1,4-diazepan-1-yl]ethanone

1-[6-hydroxy-4-[5-(methoxymethyl)thiophene-2-carbonyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 74241719) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 1-[6-hydroxy-4-[5-(methoxymethyl)thiophene-2-carbonyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[6-hydroxy-4-[5-(methoxymethyl)thiophene-2-carbonyl]-1,4-diazepan-1-yl]ethanone
PubChem CID74241719
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name1-[6-hydroxy-4-[5-(methoxymethyl)thiophene-2-carbonyl]-1,4-diazepan-1-yl]ethanone
SMILESCOCc1ccc(C(=O)N2CCN(C(C)=O)CC(O)C2)s1
InChIInChI=1S/C14H20N2O4S/c1-10(17)15-5-6-16(8-11(18)7-15)14(19)13-4-3-12(21-13)9-20-2/h3-4,11,18H,5-9H2,1-2H3
InChIKeyMKRCUXLEYOWIHX-UHFFFAOYSA-N
XLogP0.56
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5-ethylthiophen-2-yl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107224288
[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone
CID 70785020
[(3R)-1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
CID 42567720
[(4R)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone
CID 133129645
[(3R)-1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidin-3-yl]-naphthalen-2-ylmethanone
CID 26319479
(5-ethylthiophen-2-yl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103900661
(3S,4R)-4-(4-fluorophenyl)-1-[5-(methoxymethyl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid
CID 70769150
(3S,4R)-1-[5-(methoxymethyl)thiophene-2-carbonyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 70778558
2-[2-[(3R)-1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidin-3-yl]imidazol-1-yl]acetamide
CID 97275991
5-(methoxymethyl)thiophene-2-carbonyl chloride
CID 21266024
[(3S)-3-hydroxypyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 79029485
[(1R,6S)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone
CID 133120064

Frequently Asked Questions

What is the IUPAC name of 1-[6-hydroxy-4-[5-(methoxymethyl)thiophene-2-carbonyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[6-hydroxy-4-[5-(methoxymethyl)thiophene-2-carbonyl]-1,4-diazepan-1-yl]ethanone (CID 74241719) is 1-[6-hydroxy-4-[5-(methoxymethyl)thiophene-2-carbonyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[6-hydroxy-4-[5-(methoxymethyl)thiophene-2-carbonyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[6-hydroxy-4-[5-(methoxymethyl)thiophene-2-carbonyl]-1,4-diazepan-1-yl]ethanone is COCc1ccc(C(=O)N2CCN(C(C)=O)CC(O)C2)s1.
What is the InChIKey of 1-[6-hydroxy-4-[5-(methoxymethyl)thiophene-2-carbonyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is MKRCUXLEYOWIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-10(17)15-5-6-16(8-11(18)7-15)14(19)13-4-3-12(21-13)9-20-2/h3-4,11,18H,5-9H2,1-2H3.
What are the key properties of 1-[6-hydroxy-4-[5-(methoxymethyl)thiophene-2-carbonyl]-1,4-diazepan-1-yl]ethanone?
1-[6-hydroxy-4-[5-(methoxymethyl)thiophene-2-carbonyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 312.39 g/mol, XLogP of 0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-hydroxy-4-[5-(methoxymethyl)thiophene-2-carbonyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 74241719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).