(3S)-1-benzoyl-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)azepan-2-one

C21H18N4O2S2 — CID 2312369

IUPAC(3S)-1-benzoyl-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)azepan-2-one
SMILESO=C(c1ccccc1)N1CCCC[C@H](Sc2nnc3sc4ccccc4n23)C1=O
InChIInChI=1S/C21H18N4O2S2/c26-18(14-8-2-1-3-9-14)24-13-7-6-12-17(19(24)27)29-21-23-22-20-25(21)15-10-4-5-11-16(15)28-20/h1-5,8-11,17H,6-7,12-13H2/t17-/m0/s1
InChIKeyHMRWIBMNOXQAII-KRWDZBQOSA-N
MW422.54 g/mol
LogP4.26
Rot. Bonds3

About (3S)-1-benzoyl-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)azepan-2-one

(3S)-1-benzoyl-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)azepan-2-one (PubChem CID 2312369) has the molecular formula C21H18N4O2S2 and a molecular weight of 422.54 g/mol. Its IUPAC name is (3S)-1-benzoyl-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)azepan-2-one.

Molecular Properties

Compound Name(3S)-1-benzoyl-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)azepan-2-one
PubChem CID2312369
Molecular FormulaC21H18N4O2S2
Molecular Weight422.54 g/mol
Exact Mass422.09
IUPAC Name(3S)-1-benzoyl-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)azepan-2-one
SMILESO=C(c1ccccc1)N1CCCC[C@H](Sc2nnc3sc4ccccc4n23)C1=O
InChIInChI=1S/C21H18N4O2S2/c26-18(14-8-2-1-3-9-14)24-13-7-6-12-17(19(24)27)29-21-23-22-20-25(21)15-10-4-5-11-16(15)28-20/h1-5,8-11,17H,6-7,12-13H2/t17-/m0/s1
InChIKeyHMRWIBMNOXQAII-KRWDZBQOSA-N
XLogP4.26
TPSA67.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.54
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-benzoyl-3-(1-phenyltetrazol-5-yl)sulfanylazepan-2-one
CID 2312396
(3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-fluorobenzoyl)azepan-2-one
CID 2535034
(3R)-1-(4-chlorobenzoyl)-3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one
CID 41170621
(3S)-1-(4-fluorobenzoyl)-3-phenylsulfanylazepan-2-one
CID 727706
3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-chlorobenzoyl)azepan-2-one
CID 16513847
3-(1-ethylbenzimidazol-2-yl)sulfanyl-1-(4-fluorobenzoyl)azepan-2-one
CID 4787945
N-cyclopentyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 2448279
N,N-dicyclohexyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 2403936
3-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorobenzoyl)azepan-2-one
CID 16598149
(3R)-1-(4-chlorobenzoyl)-3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one
CID 41217398
3-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one
CID 16578571
(3R)-1-(4-chlorobenzoyl)-3-(1,3,4-thiadiazol-2-ylsulfanyl)azepan-2-one
CID 9267815

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzoyl-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)azepan-2-one?
The IUPAC name of (3S)-1-benzoyl-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)azepan-2-one (CID 2312369) is (3S)-1-benzoyl-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)azepan-2-one.
What is the SMILES notation for (3S)-1-benzoyl-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)azepan-2-one?
The canonical SMILES for (3S)-1-benzoyl-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)azepan-2-one is O=C(c1ccccc1)N1CCCC[C@H](Sc2nnc3sc4ccccc4n23)C1=O.
What is the InChIKey of (3S)-1-benzoyl-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)azepan-2-one?
The InChIKey is HMRWIBMNOXQAII-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H18N4O2S2/c26-18(14-8-2-1-3-9-14)24-13-7-6-12-17(19(24)27)29-21-23-22-20-25(21)15-10-4-5-11-16(15)28-20/h1-5,8-11,17H,6-7,12-13H2/t17-/m0/s1.
What are the key properties of (3S)-1-benzoyl-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)azepan-2-one?
(3S)-1-benzoyl-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)azepan-2-one has a molecular weight of 422.54 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzoyl-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)azepan-2-one is sourced from PubChem (CID 2312369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).