3-[4-(azepan-1-yl)butyl]-6-butanoyl-1,3-benzothiazol-2-one

C21H30N2O2S — CID 71817994

IUPAC3-[4-(azepan-1-yl)butyl]-6-butanoyl-1,3-benzothiazol-2-one
SMILESCCCC(=O)c1ccc2c(c1)sc(=O)n2CCCCN1CCCCCC1
InChIInChI=1S/C21H30N2O2S/c1-2-9-19(24)17-10-11-18-20(16-17)26-21(25)23(18)15-8-7-14-22-12-5-3-4-6-13-22/h10-11,16H,2-9,12-15H2,1H3
InChIKeyQBCVHOCIMPVDRA-UHFFFAOYSA-N
MW374.55 g/mol
LogP4.70
Rot. Bonds8

About 3-[4-(azepan-1-yl)butyl]-6-butanoyl-1,3-benzothiazol-2-one

3-[4-(azepan-1-yl)butyl]-6-butanoyl-1,3-benzothiazol-2-one (PubChem CID 71817994) has the molecular formula C21H30N2O2S and a molecular weight of 374.55 g/mol. Its IUPAC name is 3-[4-(azepan-1-yl)butyl]-6-butanoyl-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[4-(azepan-1-yl)butyl]-6-butanoyl-1,3-benzothiazol-2-one
PubChem CID71817994
Molecular FormulaC21H30N2O2S
Molecular Weight374.55 g/mol
Exact Mass374.20
IUPAC Name3-[4-(azepan-1-yl)butyl]-6-butanoyl-1,3-benzothiazol-2-one
SMILESCCCC(=O)c1ccc2c(c1)sc(=O)n2CCCCN1CCCCCC1
InChIInChI=1S/C21H30N2O2S/c1-2-9-19(24)17-10-11-18-20(16-17)26-21(25)23(18)15-8-7-14-22-12-5-3-4-6-13-22/h10-11,16H,2-9,12-15H2,1H3
InChIKeyQBCVHOCIMPVDRA-UHFFFAOYSA-N
XLogP4.70
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.55
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(2-(azepan-1-yl)ethyl)-6-propylbenzo(d)thiazol-2(3H)-one
CID 9549064
2(3H)-Benzothiazolone, 6-(1-oxopropyl)-3-[3-(1-piperidinyl)propyl]-
CID 10382125
6-Benzoylbenzothiazolin-2-one
CID 131583
1-(2-Chloroethyl)piperidine, 19
CID 58386773
3-(2-Piperidin-1-yl-ethyl)-6-propionyl-3H-benzothiazol-2-one
CID 473073
3-[2-(Azepan-1-yl)ethyl]-6-propanoyl-1,3-benzothiazol-2-one
CID 59630043
3-(2-Dimethylamino-ethyl)-6-pentanoyl-3H-benzothiazol-2-one
CID 10614630
3,6-Dipropionyl-3H-benzothiazol-2-one
CID 10635279
6-Propionyl-3-(2-pyrrolidin-1-yl-ethyl)-3H-benzothiazol-2-one
CID 10828366
6-Benzoyl-3-(2-pyrrolidin-1-yl-ethyl)-3H-benzothiazol-2-one
CID 11792320
3-[3-(Azepan-1-yl)propyl]-6-propanoyl-1,3-benzothiazol-2-one
CID 71817844
3-[4-(Azepan-1-yl)butyl]-6-propanoyl-1,3-benzothiazol-2-one
CID 71817845

Frequently Asked Questions

What is the IUPAC name of 3-[4-(azepan-1-yl)butyl]-6-butanoyl-1,3-benzothiazol-2-one?
The IUPAC name of 3-[4-(azepan-1-yl)butyl]-6-butanoyl-1,3-benzothiazol-2-one (CID 71817994) is 3-[4-(azepan-1-yl)butyl]-6-butanoyl-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[4-(azepan-1-yl)butyl]-6-butanoyl-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[4-(azepan-1-yl)butyl]-6-butanoyl-1,3-benzothiazol-2-one is CCCC(=O)c1ccc2c(c1)sc(=O)n2CCCCN1CCCCCC1.
What is the InChIKey of 3-[4-(azepan-1-yl)butyl]-6-butanoyl-1,3-benzothiazol-2-one?
The InChIKey is QBCVHOCIMPVDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2S/c1-2-9-19(24)17-10-11-18-20(16-17)26-21(25)23(18)15-8-7-14-22-12-5-3-4-6-13-22/h10-11,16H,2-9,12-15H2,1H3.
What are the key properties of 3-[4-(azepan-1-yl)butyl]-6-butanoyl-1,3-benzothiazol-2-one?
3-[4-(azepan-1-yl)butyl]-6-butanoyl-1,3-benzothiazol-2-one has a molecular weight of 374.55 g/mol, XLogP of 4.70, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(azepan-1-yl)butyl]-6-butanoyl-1,3-benzothiazol-2-one is sourced from PubChem (CID 71817994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).