(5-bromofuran-2-yl)-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone

C13H19BrN2O2S — CID 97105221

IUPAC(5-bromofuran-2-yl)-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone
SMILESCN(C)C[C@@H]1CSCCCN1C(=O)c1ccc(Br)o1
InChIInChI=1S/C13H19BrN2O2S/c1-15(2)8-10-9-19-7-3-6-16(10)13(17)11-4-5-12(14)18-11/h4-5,10H,3,6-9H2,1-2H3/t10-/m1/s1
InChIKeyZWAFRWYGELTSPG-SNVBAGLBSA-N
MW347.28 g/mol
LogP2.55
Rot. Bonds3

About (5-bromofuran-2-yl)-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone

(5-bromofuran-2-yl)-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone (PubChem CID 97105221) has the molecular formula C13H19BrN2O2S and a molecular weight of 347.28 g/mol. Its IUPAC name is (5-bromofuran-2-yl)-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone.

Molecular Properties

Compound Name(5-bromofuran-2-yl)-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone
PubChem CID97105221
Molecular FormulaC13H19BrN2O2S
Molecular Weight347.28 g/mol
Exact Mass346.04
IUPAC Name(5-bromofuran-2-yl)-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone
SMILESCN(C)C[C@@H]1CSCCCN1C(=O)c1ccc(Br)o1
InChIInChI=1S/C13H19BrN2O2S/c1-15(2)8-10-9-19-7-3-6-16(10)13(17)11-4-5-12(14)18-11/h4-5,10H,3,6-9H2,1-2H3/t10-/m1/s1
InChIKeyZWAFRWYGELTSPG-SNVBAGLBSA-N
XLogP2.55
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5-bromofuran-2-yl)-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone with MolForge

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Related Compounds

(4-tert-butylphenyl)-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone
CID 97107266
(4-tert-butylphenyl)-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone
CID 71801706
methyl 4-[3-[(dimethylamino)methyl]-1,4-thiazepane-4-carbonyl]benzoate
CID 90568047
[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone
CID 90568096
[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(3-fluorophenyl)methanone
CID 90568108
1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-(4-methoxyphenyl)ethanone
CID 90568151
(5-bromofuran-2-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 66261684
(5-bromofuran-2-yl)-(2-ethylazepan-1-yl)methanone
CID 115642379
1-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-thiophen-2-ylethanone
CID 97105217
[2-(aminomethyl)pyrrolidin-1-yl]-(5-bromofuran-2-yl)methanone
CID 81483336
1,3-benzothiazol-6-yl-[(3S)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone
CID 97041049
1-[1-(5-bromofuran-2-carbonyl)piperidin-2-yl]propan-2-one
CID 79549097

Frequently Asked Questions

What is the IUPAC name of (5-bromofuran-2-yl)-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone?
The IUPAC name of (5-bromofuran-2-yl)-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone (CID 97105221) is (5-bromofuran-2-yl)-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone.
What is the SMILES notation for (5-bromofuran-2-yl)-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone?
The canonical SMILES for (5-bromofuran-2-yl)-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone is CN(C)C[C@@H]1CSCCCN1C(=O)c1ccc(Br)o1.
What is the InChIKey of (5-bromofuran-2-yl)-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone?
The InChIKey is ZWAFRWYGELTSPG-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H19BrN2O2S/c1-15(2)8-10-9-19-7-3-6-16(10)13(17)11-4-5-12(14)18-11/h4-5,10H,3,6-9H2,1-2H3/t10-/m1/s1.
What are the key properties of (5-bromofuran-2-yl)-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone?
(5-bromofuran-2-yl)-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone has a molecular weight of 347.28 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromofuran-2-yl)-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone is sourced from PubChem (CID 97105221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).