[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-(3-methylthiophen-2-yl)methanone

C14H22N2O2S — CID 91794608

IUPAC[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-(3-methylthiophen-2-yl)methanone
SMILESCc1ccsc1C(=O)N1CCOCC(CN(C)C)C1
InChIInChI=1S/C14H22N2O2S/c1-11-4-7-19-13(11)14(17)16-5-6-18-10-12(9-16)8-15(2)3/h4,7,12H,5-6,8-10H2,1-3H3
InChIKeyNGAZJZCXIKGJDP-UHFFFAOYSA-N
MW282.41 g/mol
LogP1.71
Rot. Bonds3

About [6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-(3-methylthiophen-2-yl)methanone

[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-(3-methylthiophen-2-yl)methanone (PubChem CID 91794608) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is [6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-(3-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-(3-methylthiophen-2-yl)methanone
PubChem CID91794608
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-(3-methylthiophen-2-yl)methanone
SMILESCc1ccsc1C(=O)N1CCOCC(CN(C)C)C1
InChIInChI=1S/C14H22N2O2S/c1-11-4-7-19-13(11)14(17)16-5-6-18-10-12(9-16)8-15(2)3/h4,7,12H,5-6,8-10H2,1-3H3
InChIKeyNGAZJZCXIKGJDP-UHFFFAOYSA-N
XLogP1.71
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-chlorothiophen-2-yl)-[(6R)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methanone
CID 124749226
1-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione
CID 55470352
(3-aminopyrrolidin-1-yl)-(3-methylthiophen-2-yl)methanone;hydrochloride
CID 71638228
(3-hydroxypyrrolidin-1-yl)-(3-methylthiophen-2-yl)methanone
CID 62916564
(4-aminopiperidin-1-yl)-(3-methylthiophen-2-yl)methanone;hydrochloride
CID 71638229
2-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]acetic acid
CID 78980342
(3S)-4-(3-methylthiophene-2-carbonyl)morpholine-3-carboxylic acid
CID 124513592
[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-[3-(4-hydroxyphenyl)phenyl]methanone
CID 118795623
(3-aminothiophen-2-yl)-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone
CID 61115182
[4-(ethylaminomethyl)piperidin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 80552627
1-(3-methylthiophene-2-carbonyl)piperidine-4-carboxylic acid
CID 24704942
(5-chloro-2-pyridinyl)-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methanone;formic acid
CID 154907358

Frequently Asked Questions

What is the IUPAC name of [6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-(3-methylthiophen-2-yl)methanone?
The IUPAC name of [6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-(3-methylthiophen-2-yl)methanone (CID 91794608) is [6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-(3-methylthiophen-2-yl)methanone.
What is the SMILES notation for [6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-(3-methylthiophen-2-yl)methanone?
The canonical SMILES for [6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-(3-methylthiophen-2-yl)methanone is Cc1ccsc1C(=O)N1CCOCC(CN(C)C)C1.
What is the InChIKey of [6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-(3-methylthiophen-2-yl)methanone?
The InChIKey is NGAZJZCXIKGJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-11-4-7-19-13(11)14(17)16-5-6-18-10-12(9-16)8-15(2)3/h4,7,12H,5-6,8-10H2,1-3H3.
What are the key properties of [6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-(3-methylthiophen-2-yl)methanone?
[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-(3-methylthiophen-2-yl)methanone has a molecular weight of 282.41 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-(3-methylthiophen-2-yl)methanone is sourced from PubChem (CID 91794608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).