2,1,3-benzothiadiazol-5-yl-(7-phenyl-1,4-thiazepan-4-yl)methanone

C18H17N3OS2 — CID 72720368

IUPAC2,1,3-benzothiadiazol-5-yl-(7-phenyl-1,4-thiazepan-4-yl)methanone
SMILESO=C(c1ccc2nsnc2c1)N1CCSC(c2ccccc2)CC1
InChIInChI=1S/C18H17N3OS2/c22-18(14-6-7-15-16(12-14)20-24-19-15)21-9-8-17(23-11-10-21)13-4-2-1-3-5-13/h1-7,12,17H,8-11H2
InChIKeyLFIZMWMLZHUTEY-UHFFFAOYSA-N
MW355.49 g/mol
LogP4.01
Rot. Bonds2

About 2,1,3-benzothiadiazol-5-yl-(7-phenyl-1,4-thiazepan-4-yl)methanone

2,1,3-benzothiadiazol-5-yl-(7-phenyl-1,4-thiazepan-4-yl)methanone (PubChem CID 72720368) has the molecular formula C18H17N3OS2 and a molecular weight of 355.49 g/mol. Its IUPAC name is 2,1,3-benzothiadiazol-5-yl-(7-phenyl-1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name2,1,3-benzothiadiazol-5-yl-(7-phenyl-1,4-thiazepan-4-yl)methanone
PubChem CID72720368
Molecular FormulaC18H17N3OS2
Molecular Weight355.49 g/mol
Exact Mass355.08
IUPAC Name2,1,3-benzothiadiazol-5-yl-(7-phenyl-1,4-thiazepan-4-yl)methanone
SMILESO=C(c1ccc2nsnc2c1)N1CCSC(c2ccccc2)CC1
InChIInChI=1S/C18H17N3OS2/c22-18(14-6-7-15-16(12-14)20-24-19-15)21-9-8-17(23-11-10-21)13-4-2-1-3-5-13/h1-7,12,17H,8-11H2
InChIKeyLFIZMWMLZHUTEY-UHFFFAOYSA-N
XLogP4.01
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,1,3-benzothiadiazol-5-yl-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone
CID 90630217
1,3-benzodioxol-5-yl-[(7S)-7-phenyl-1,4-thiazepan-4-yl]methanone
CID 99903782
(7-phenyl-1,4-thiazepan-4-yl)-[3-(tetrazol-1-yl)phenyl]methanone
CID 90629300
(4-methyl-3-nitrophenyl)-(7-phenyl-1,4-thiazepan-4-yl)methanone
CID 90629388
[4-(2,1,3-benzothiadiazole-5-carbonyl)piperazin-1-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone
CID 51894502
[(3R)-3-(benzenesulfonyl)pyrrolidin-1-yl]-(2,1,3-benzothiadiazol-5-yl)methanone
CID 129373846
5-[1-(2,1,3-benzothiadiazole-5-carbonyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 90540515
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-quinoxalin-6-ylmethanone
CID 90630265
(4-bromothiophen-2-yl)-[(7R)-7-phenyl-1,4-thiazepan-4-yl]methanone
CID 99884159
1-phenyl-4-[(7S)-7-phenyl-1,4-thiazepan-4-yl]butane-1,4-dione
CID 124670829
(1-methyltriazol-4-yl)-(7-phenyl-1,4-thiazepan-4-yl)methanone
CID 90629466
1-benzothiophen-2-yl-[(7R)-7-phenyl-1,4-thiazepan-4-yl]methanone
CID 99884152

Frequently Asked Questions

What is the IUPAC name of 2,1,3-benzothiadiazol-5-yl-(7-phenyl-1,4-thiazepan-4-yl)methanone?
The IUPAC name of 2,1,3-benzothiadiazol-5-yl-(7-phenyl-1,4-thiazepan-4-yl)methanone (CID 72720368) is 2,1,3-benzothiadiazol-5-yl-(7-phenyl-1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for 2,1,3-benzothiadiazol-5-yl-(7-phenyl-1,4-thiazepan-4-yl)methanone?
The canonical SMILES for 2,1,3-benzothiadiazol-5-yl-(7-phenyl-1,4-thiazepan-4-yl)methanone is O=C(c1ccc2nsnc2c1)N1CCSC(c2ccccc2)CC1.
What is the InChIKey of 2,1,3-benzothiadiazol-5-yl-(7-phenyl-1,4-thiazepan-4-yl)methanone?
The InChIKey is LFIZMWMLZHUTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3OS2/c22-18(14-6-7-15-16(12-14)20-24-19-15)21-9-8-17(23-11-10-21)13-4-2-1-3-5-13/h1-7,12,17H,8-11H2.
What are the key properties of 2,1,3-benzothiadiazol-5-yl-(7-phenyl-1,4-thiazepan-4-yl)methanone?
2,1,3-benzothiadiazol-5-yl-(7-phenyl-1,4-thiazepan-4-yl)methanone has a molecular weight of 355.49 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,1,3-benzothiadiazol-5-yl-(7-phenyl-1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 72720368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).