[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanethione;sulfane

C22H24N6OS2 — CID 143571629

IUPAC[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanethione;sulfane
SMILESCc1ccc(-n2nccn2)c(C(=S)N2CCCN(c3nc4ccccc4o3)CC2)c1.S
InChIInChI=1S/C22H22N6OS.H2S/c1-16-7-8-19(28-23-9-10-24-28)17(15-16)21(30)26-11-4-12-27(14-13-26)22-25-18-5-2-3-6-20(18)29-22;/h2-3,5-10,15H,4,11-14H2,1H3;1H2
InChIKeyWOJPTOAMGGJEFE-UHFFFAOYSA-N
MW452.61 g/mol
LogP3.72
Rot. Bonds3

About [4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanethione;sulfane

[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanethione;sulfane (PubChem CID 143571629) has the molecular formula C22H24N6OS2 and a molecular weight of 452.61 g/mol. Its IUPAC name is [4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanethione;sulfane.

Molecular Properties

Compound Name[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanethione;sulfane
PubChem CID143571629
Molecular FormulaC22H24N6OS2
Molecular Weight452.61 g/mol
Exact Mass452.15
IUPAC Name[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanethione;sulfane
SMILESCc1ccc(-n2nccn2)c(C(=S)N2CCCN(c3nc4ccccc4o3)CC2)c1.S
InChIInChI=1S/C22H22N6OS.H2S/c1-16-7-8-19(28-23-9-10-24-28)17(15-16)21(30)26-11-4-12-27(14-13-26)22-25-18-5-2-3-6-20(18)29-22;/h2-3,5-10,15H,4,11-14H2,1H3;1H2
InChIKeyWOJPTOAMGGJEFE-UHFFFAOYSA-N
XLogP3.72
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.61
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-4-(1,3-benzoxazol-2-yl)-2-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 24815213
2-[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-1,3-benzoxazole
CID 14792326
[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
CID 138384993
[4-(5-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;5-chloro-2-[(5R)-5-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole;methane;5-methyl-2-(triazol-2-yl)benzoic acid
CID 159332922
[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone
CID 157012907
[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone
CID 157014503
3-[4-(1,3-benzoxazol-2-yl)-1,4-diazepane-1-carbonyl]-1-methylpyridin-2-one
CID 138379830
2-[4-(2-fluorophenyl)piperazin-1-yl]-5-methyl-1,3-benzoxazole
CID 101403141
2-[4-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-1,3-benzoxazole
CID 70745553
[4-[5-(2-chlorophenyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 141432826
[5-methyl-2-(triazol-2-yl)phenyl]-[4-(5,6,7,8-tetrahydroquinazolin-2-yl)-1,4-diazepan-1-yl]methanone
CID 143688626
[(7S)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-(hydroxymethyl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 155928945

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanethione;sulfane?
The IUPAC name of [4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanethione;sulfane (CID 143571629) is [4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanethione;sulfane.
What is the SMILES notation for [4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanethione;sulfane?
The canonical SMILES for [4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanethione;sulfane is Cc1ccc(-n2nccn2)c(C(=S)N2CCCN(c3nc4ccccc4o3)CC2)c1.S.
What is the InChIKey of [4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanethione;sulfane?
The InChIKey is WOJPTOAMGGJEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6OS.H2S/c1-16-7-8-19(28-23-9-10-24-28)17(15-16)21(30)26-11-4-12-27(14-13-26)22-25-18-5-2-3-6-20(18)29-22;/h2-3,5-10,15H,4,11-14H2,1H3;1H2.
What are the key properties of [4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanethione;sulfane?
[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanethione;sulfane has a molecular weight of 452.61 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanethione;sulfane is sourced from PubChem (CID 143571629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).