2-[3-(azepan-1-yl)-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one

C16H20N2O4S — CID 7600690

IUPAC2-[3-(azepan-1-yl)-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C(CCN1C(=O)c2ccccc2S1(=O)=O)N1CCCCCC1
InChIInChI=1S/C16H20N2O4S/c19-15(17-10-5-1-2-6-11-17)9-12-18-16(20)13-7-3-4-8-14(13)23(18,21)22/h3-4,7-8H,1-2,5-6,9-12H2
InChIKeyZFADTNHVBPLOLO-UHFFFAOYSA-N
MW336.41 g/mol
LogP1.62
Rot. Bonds3

About 2-[3-(azepan-1-yl)-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one

2-[3-(azepan-1-yl)-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 7600690) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is 2-[3-(azepan-1-yl)-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[3-(azepan-1-yl)-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID7600690
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Name2-[3-(azepan-1-yl)-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C(CCN1C(=O)c2ccccc2S1(=O)=O)N1CCCCCC1
InChIInChI=1S/C16H20N2O4S/c19-15(17-10-5-1-2-6-11-17)9-12-18-16(20)13-7-3-4-8-14(13)23(18,21)22/h3-4,7-8H,1-2,5-6,9-12H2
InChIKeyZFADTNHVBPLOLO-UHFFFAOYSA-N
XLogP1.62
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 7600728
2-[3-(4-benzylpiperazin-4-ium-1-yl)-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 7600731
2-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 7600733
2-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 7600736
2-[3-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 131934206
N,N-dicyclohexyl-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 44922130
ethyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate
CID 691185
2-(2-morpholin-4-yl-2-oxoethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 736241
4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoic acid
CID 6473224
N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 31592558
2-(4-oxo-4-piperidin-1-ylbutyl)isoindole-1,3-dione
CID 802386
[1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate
CID 18280251

Frequently Asked Questions

What is the IUPAC name of 2-[3-(azepan-1-yl)-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[3-(azepan-1-yl)-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 7600690) is 2-[3-(azepan-1-yl)-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[3-(azepan-1-yl)-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[3-(azepan-1-yl)-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one is O=C(CCN1C(=O)c2ccccc2S1(=O)=O)N1CCCCCC1.
What is the InChIKey of 2-[3-(azepan-1-yl)-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is ZFADTNHVBPLOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S/c19-15(17-10-5-1-2-6-11-17)9-12-18-16(20)13-7-3-4-8-14(13)23(18,21)22/h3-4,7-8H,1-2,5-6,9-12H2.
What are the key properties of 2-[3-(azepan-1-yl)-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[3-(azepan-1-yl)-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 336.41 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(azepan-1-yl)-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 7600690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).