N-benzo[e][1,3]benzothiazol-2-yl-2-(2-oxoazocan-1-yl)acetamide

C20H21N3O2S — CID 55755320

IUPACN-benzo[e][1,3]benzothiazol-2-yl-2-(2-oxoazocan-1-yl)acetamide
SMILESO=C(CN1CCCCCCC1=O)Nc1nc2c(ccc3ccccc32)s1
InChIInChI=1S/C20H21N3O2S/c24-17(13-23-12-6-2-1-3-9-18(23)25)21-20-22-19-15-8-5-4-7-14(15)10-11-16(19)26-20/h4-5,7-8,10-11H,1-3,6,9,12-13H2,(H,21,22,24)
InChIKeyPRTYEHOKKDLXDU-UHFFFAOYSA-N
MW367.47 g/mol
LogP4.18
Rot. Bonds3

About N-benzo[e][1,3]benzothiazol-2-yl-2-(2-oxoazocan-1-yl)acetamide

N-benzo[e][1,3]benzothiazol-2-yl-2-(2-oxoazocan-1-yl)acetamide (PubChem CID 55755320) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is N-benzo[e][1,3]benzothiazol-2-yl-2-(2-oxoazocan-1-yl)acetamide.

Molecular Properties

Compound NameN-benzo[e][1,3]benzothiazol-2-yl-2-(2-oxoazocan-1-yl)acetamide
PubChem CID55755320
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC NameN-benzo[e][1,3]benzothiazol-2-yl-2-(2-oxoazocan-1-yl)acetamide
SMILESO=C(CN1CCCCCCC1=O)Nc1nc2c(ccc3ccccc32)s1
InChIInChI=1S/C20H21N3O2S/c24-17(13-23-12-6-2-1-3-9-18(23)25)21-20-22-19-15-8-5-4-7-14(15)10-11-16(19)26-20/h4-5,7-8,10-11H,1-3,6,9,12-13H2,(H,21,22,24)
InChIKeyPRTYEHOKKDLXDU-UHFFFAOYSA-N
XLogP4.18
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzo[e][1,3]benzothiazol-2-yl-2-(2-oxoazocan-1-yl)acetamide?
The IUPAC name of N-benzo[e][1,3]benzothiazol-2-yl-2-(2-oxoazocan-1-yl)acetamide (CID 55755320) is N-benzo[e][1,3]benzothiazol-2-yl-2-(2-oxoazocan-1-yl)acetamide.
What is the SMILES notation for N-benzo[e][1,3]benzothiazol-2-yl-2-(2-oxoazocan-1-yl)acetamide?
The canonical SMILES for N-benzo[e][1,3]benzothiazol-2-yl-2-(2-oxoazocan-1-yl)acetamide is O=C(CN1CCCCCCC1=O)Nc1nc2c(ccc3ccccc32)s1.
What is the InChIKey of N-benzo[e][1,3]benzothiazol-2-yl-2-(2-oxoazocan-1-yl)acetamide?
The InChIKey is PRTYEHOKKDLXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c24-17(13-23-12-6-2-1-3-9-18(23)25)21-20-22-19-15-8-5-4-7-14(15)10-11-16(19)26-20/h4-5,7-8,10-11H,1-3,6,9,12-13H2,(H,21,22,24).
What are the key properties of N-benzo[e][1,3]benzothiazol-2-yl-2-(2-oxoazocan-1-yl)acetamide?
N-benzo[e][1,3]benzothiazol-2-yl-2-(2-oxoazocan-1-yl)acetamide has a molecular weight of 367.47 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzo[e][1,3]benzothiazol-2-yl-2-(2-oxoazocan-1-yl)acetamide is sourced from PubChem (CID 55755320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).