2-[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]-1,3-benzothiazole-6-carboxamide

C19H16ClN3O4S — CID 46976240

IUPAC2-[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]-1,3-benzothiazole-6-carboxamide
SMILESNC(=O)c1ccc2nc(NC(=O)Cc3cc(Cl)c4c(c3)OCCCO4)sc2c1
InChIInChI=1S/C19H16ClN3O4S/c20-12-6-10(7-14-17(12)27-5-1-4-26-14)8-16(24)23-19-22-13-3-2-11(18(21)25)9-15(13)28-19/h2-3,6-7,9H,1,4-5,8H2,(H2,21,25)(H,22,23,24)
InChIKeyAHQSJVWYFUBOMR-UHFFFAOYSA-N
MW417.87 g/mol
LogP3.39
Rot. Bonds4

About 2-[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]-1,3-benzothiazole-6-carboxamide

2-[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]-1,3-benzothiazole-6-carboxamide (PubChem CID 46976240) has the molecular formula C19H16ClN3O4S and a molecular weight of 417.87 g/mol. Its IUPAC name is 2-[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]-1,3-benzothiazole-6-carboxamide
PubChem CID46976240
Molecular FormulaC19H16ClN3O4S
Molecular Weight417.87 g/mol
Exact Mass417.06
IUPAC Name2-[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]-1,3-benzothiazole-6-carboxamide
SMILESNC(=O)c1ccc2nc(NC(=O)Cc3cc(Cl)c4c(c3)OCCCO4)sc2c1
InChIInChI=1S/C19H16ClN3O4S/c20-12-6-10(7-14-17(12)27-5-1-4-26-14)8-16(24)23-19-22-13-3-2-11(18(21)25)9-15(13)28-19/h2-3,6-7,9H,1,4-5,8H2,(H2,21,25)(H,22,23,24)
InChIKeyAHQSJVWYFUBOMR-UHFFFAOYSA-N
XLogP3.39
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]-1,3-benzothiazole-6-carboxamide with MolForge

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Related Compounds

2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(1,3-thiazol-2-yl)acetamide
CID 17407194
2-acetamido-1,3-benzothiazole-6-carboxamide
CID 816956
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 17406849
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[5-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]acetamide
CID 55517443
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[4-(sulfamoylmethyl)phenyl]acetamide
CID 55550911
N-(1,3-benzothiazol-2-ylmethyl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide
CID 18121363
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-cyclopropylacetamide
CID 27005607
2-[4-[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]phenyl]-N,N-dimethylacetamide
CID 55798255
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]acetamide
CID 24568480
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethoxyacetamide
CID 47129259
N-(2-acetylphenyl)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide
CID 34805930
2-(4-bromophenyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)acetamide
CID 42146333

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]-1,3-benzothiazole-6-carboxamide (CID 46976240) is 2-[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]-1,3-benzothiazole-6-carboxamide is NC(=O)c1ccc2nc(NC(=O)Cc3cc(Cl)c4c(c3)OCCCO4)sc2c1.
What is the InChIKey of 2-[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]-1,3-benzothiazole-6-carboxamide?
The InChIKey is AHQSJVWYFUBOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O4S/c20-12-6-10(7-14-17(12)27-5-1-4-26-14)8-16(24)23-19-22-13-3-2-11(18(21)25)9-15(13)28-19/h2-3,6-7,9H,1,4-5,8H2,(H2,21,25)(H,22,23,24).
What are the key properties of 2-[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]-1,3-benzothiazole-6-carboxamide?
2-[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]-1,3-benzothiazole-6-carboxamide has a molecular weight of 417.87 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 46976240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).