5-[3-[(dimethylamino)methyl]-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one

C13H23N3O2S — CID 90568020

IUPAC5-[3-[(dimethylamino)methyl]-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one
SMILESCN(C)CC1CSCCCN1C(=O)C1CCC(=O)N1
InChIInChI=1S/C13H23N3O2S/c1-15(2)8-10-9-19-7-3-6-16(10)13(18)11-4-5-12(17)14-11/h10-11H,3-9H2,1-2H3,(H,14,17)
InChIKeyAAESBHJEACOQTH-UHFFFAOYSA-N
MW285.41 g/mol
LogP0.16
Rot. Bonds3

About 5-[3-[(dimethylamino)methyl]-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one

5-[3-[(dimethylamino)methyl]-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one (PubChem CID 90568020) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is 5-[3-[(dimethylamino)methyl]-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[3-[(dimethylamino)methyl]-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one
PubChem CID90568020
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC Name5-[3-[(dimethylamino)methyl]-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one
SMILESCN(C)CC1CSCCCN1C(=O)C1CCC(=O)N1
InChIInChI=1S/C13H23N3O2S/c1-15(2)8-10-9-19-7-3-6-16(10)13(18)11-4-5-12(17)14-11/h10-11H,3-9H2,1-2H3,(H,14,17)
InChIKeyAAESBHJEACOQTH-UHFFFAOYSA-N
XLogP0.16
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one
CID 90569093
[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-thiomorpholin-3-ylmethanone
CID 82908167
5-[2-(hydroxymethyl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 43572839
(4-tert-butylphenyl)-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone
CID 71801706
(4-tert-butylphenyl)-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone
CID 97107266
1-(4-chlorophenyl)-4-[3-[(dimethylamino)methyl]-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one
CID 90568181
[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone
CID 90568096
methyl 4-[3-[(dimethylamino)methyl]-1,4-thiazepane-4-carbonyl]benzoate
CID 90568047
(5S)-5-[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 114039546
(5S)-5-[(2R)-2-(cyclohexylmethyl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 94885599
2-benzylsulfanyl-1-[(3S)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]ethanone
CID 97105216
1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-(4-methoxyphenyl)ethanone
CID 90568151

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(dimethylamino)methyl]-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one?
The IUPAC name of 5-[3-[(dimethylamino)methyl]-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one (CID 90568020) is 5-[3-[(dimethylamino)methyl]-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[3-[(dimethylamino)methyl]-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 5-[3-[(dimethylamino)methyl]-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one is CN(C)CC1CSCCCN1C(=O)C1CCC(=O)N1.
What is the InChIKey of 5-[3-[(dimethylamino)methyl]-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one?
The InChIKey is AAESBHJEACOQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-15(2)8-10-9-19-7-3-6-16(10)13(18)11-4-5-12(17)14-11/h10-11H,3-9H2,1-2H3,(H,14,17).
What are the key properties of 5-[3-[(dimethylamino)methyl]-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one?
5-[3-[(dimethylamino)methyl]-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one has a molecular weight of 285.41 g/mol, XLogP of 0.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(dimethylamino)methyl]-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 90568020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).