3-(1,3-benzothiazol-2-yl)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanamide

C19H17ClN2O3S — CID 34272188

IUPAC3-(1,3-benzothiazol-2-yl)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanamide
SMILESO=C(CCc1nc2ccccc2s1)Nc1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C19H17ClN2O3S/c20-12-10-15-16(25-9-3-8-24-15)11-14(12)21-18(23)6-7-19-22-13-4-1-2-5-17(13)26-19/h1-2,4-5,10-11H,3,6-9H2,(H,21,23)
InChIKeyOUWYQYRSYCHHGN-UHFFFAOYSA-N
MW388.88 g/mol
LogP4.68
Rot. Bonds4

About 3-(1,3-benzothiazol-2-yl)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanamide

3-(1,3-benzothiazol-2-yl)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanamide (PubChem CID 34272188) has the molecular formula C19H17ClN2O3S and a molecular weight of 388.88 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanamide
PubChem CID34272188
Molecular FormulaC19H17ClN2O3S
Molecular Weight388.88 g/mol
Exact Mass388.06
IUPAC Name3-(1,3-benzothiazol-2-yl)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanamide
SMILESO=C(CCc1nc2ccccc2s1)Nc1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C19H17ClN2O3S/c20-12-10-15-16(25-9-3-8-24-15)11-14(12)21-18(23)6-7-19-22-13-4-1-2-5-17(13)26-19/h1-2,4-5,10-11H,3,6-9H2,(H,21,23)
InChIKeyOUWYQYRSYCHHGN-UHFFFAOYSA-N
XLogP4.68
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.88
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-amino-3,5-dichlorophenyl)-3-(1,3-benzothiazol-2-yl)propanamide
CID 27161149
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3-(1,3-benzothiazol-2-yl)-N-(2-fluoro-5-methylphenyl)propanamide
CID 17493962
4-(1,3-benzothiazol-2-yl)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]butanamide
CID 9114504
3-(1,3-benzothiazol-2-yl)-N-[3-[(2-chlorophenyl)sulfamoyl]phenyl]propanamide
CID 26593218
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(5-phenyl-1,3-oxazol-2-yl)propanamide
CID 51316456
1-(1,3-benzothiazol-2-yl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)hexan-3-one
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N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 137276068
3-(1,3-benzothiazol-2-yl)-N-(1-methylpyrazol-3-yl)propanamide
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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanamide?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanamide (CID 34272188) is 3-(1,3-benzothiazol-2-yl)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanamide is O=C(CCc1nc2ccccc2s1)Nc1cc2c(cc1Cl)OCCCO2.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanamide?
The InChIKey is OUWYQYRSYCHHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O3S/c20-12-10-15-16(25-9-3-8-24-15)11-14(12)21-18(23)6-7-19-22-13-4-1-2-5-17(13)26-19/h1-2,4-5,10-11H,3,6-9H2,(H,21,23).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanamide?
3-(1,3-benzothiazol-2-yl)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanamide has a molecular weight of 388.88 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanamide is sourced from PubChem (CID 34272188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).