1-[2-(1,1-dioxo-1,4-thiazepane-4-carbonyl)pyrrolidin-1-yl]butan-1-one

C14H24N2O4S — CID 127304661

IUPAC1-[2-(1,1-dioxo-1,4-thiazepane-4-carbonyl)pyrrolidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCCC1C(=O)N1CCCS(=O)(=O)CC1
InChIInChI=1S/C14H24N2O4S/c1-2-5-13(17)16-8-3-6-12(16)14(18)15-7-4-10-21(19,20)11-9-15/h12H,2-11H2,1H3
InChIKeyFWBYYNIZWMWUNJ-UHFFFAOYSA-N
MW316.42 g/mol
LogP0.42
Rot. Bonds3

About 1-[2-(1,1-dioxo-1,4-thiazepane-4-carbonyl)pyrrolidin-1-yl]butan-1-one

1-[2-(1,1-dioxo-1,4-thiazepane-4-carbonyl)pyrrolidin-1-yl]butan-1-one (PubChem CID 127304661) has the molecular formula C14H24N2O4S and a molecular weight of 316.42 g/mol. Its IUPAC name is 1-[2-(1,1-dioxo-1,4-thiazepane-4-carbonyl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[2-(1,1-dioxo-1,4-thiazepane-4-carbonyl)pyrrolidin-1-yl]butan-1-one
PubChem CID127304661
Molecular FormulaC14H24N2O4S
Molecular Weight316.42 g/mol
Exact Mass316.15
IUPAC Name1-[2-(1,1-dioxo-1,4-thiazepane-4-carbonyl)pyrrolidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCCC1C(=O)N1CCCS(=O)(=O)CC1
InChIInChI=1S/C14H24N2O4S/c1-2-5-13(17)16-8-3-6-12(16)14(18)15-7-4-10-21(19,20)11-9-15/h12H,2-11H2,1H3
InChIKeyFWBYYNIZWMWUNJ-UHFFFAOYSA-N
XLogP0.42
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(azepane-1-carbonyl)pyrrolidin-1-yl]butan-1-one
CID 53015946
1-[(2R)-2-(azepane-1-carbonyl)pyrrolidin-1-yl]butan-1-one
CID 94582616
1-[2-[3-(methylamino)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 119487872
2-[acetyl-[1-(1-butanoylpyrrolidine-2-carbonyl)azepan-4-yl]amino]acetic acid
CID 120606291
(2R)-1-(1-butanoylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide
CID 145005819
1-[2-[3-(1-aminoethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 119592957
1-[2-[4-(1-aminoethyl)piperidine-1-carbonyl]piperidin-1-yl]butan-1-one;hydrochloride
CID 119516970
1-[2-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one
CID 119538669
(2S)-1-butanoylpyrrolidine-2-carboxamide;molecular hydrogen
CID 142833543
1-butanoyl-N-methylpyrrolidine-2-carboxamide
CID 61060939
3,3-dimethyl-1,5-bis[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]pentane-1,5-dione
CID 10928641
1-[2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]propan-1-one
CID 42702614

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,1-dioxo-1,4-thiazepane-4-carbonyl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 1-[2-(1,1-dioxo-1,4-thiazepane-4-carbonyl)pyrrolidin-1-yl]butan-1-one (CID 127304661) is 1-[2-(1,1-dioxo-1,4-thiazepane-4-carbonyl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 1-[2-(1,1-dioxo-1,4-thiazepane-4-carbonyl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 1-[2-(1,1-dioxo-1,4-thiazepane-4-carbonyl)pyrrolidin-1-yl]butan-1-one is CCCC(=O)N1CCCC1C(=O)N1CCCS(=O)(=O)CC1.
What is the InChIKey of 1-[2-(1,1-dioxo-1,4-thiazepane-4-carbonyl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is FWBYYNIZWMWUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O4S/c1-2-5-13(17)16-8-3-6-12(16)14(18)15-7-4-10-21(19,20)11-9-15/h12H,2-11H2,1H3.
What are the key properties of 1-[2-(1,1-dioxo-1,4-thiazepane-4-carbonyl)pyrrolidin-1-yl]butan-1-one?
1-[2-(1,1-dioxo-1,4-thiazepane-4-carbonyl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 316.42 g/mol, XLogP of 0.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,1-dioxo-1,4-thiazepane-4-carbonyl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 127304661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).