2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione

C19H22N6O3S3 — CID 42924723

IUPAC2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione
SMILESCc1noc(C)c1S(=O)(=O)N1CCCN(Cn2nc3sc4ccccc4n3c2=S)CC1
InChIInChI=1S/C19H22N6O3S3/c1-13-17(14(2)28-21-13)31(26,27)23-9-5-8-22(10-11-23)12-24-19(29)25-15-6-3-4-7-16(15)30-18(25)20-24/h3-4,6-7H,5,8-12H2,1-2H3
InChIKeyWYMJTFQLOVPAOU-UHFFFAOYSA-N
MW478.63 g/mol
LogP3.04
Rot. Bonds4

About 2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione

2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione (PubChem CID 42924723) has the molecular formula C19H22N6O3S3 and a molecular weight of 478.63 g/mol. Its IUPAC name is 2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione.

Molecular Properties

Compound Name2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione
PubChem CID42924723
Molecular FormulaC19H22N6O3S3
Molecular Weight478.63 g/mol
Exact Mass478.09
IUPAC Name2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione
SMILESCc1noc(C)c1S(=O)(=O)N1CCCN(Cn2nc3sc4ccccc4n3c2=S)CC1
InChIInChI=1S/C19H22N6O3S3/c1-13-17(14(2)28-21-13)31(26,27)23-9-5-8-22(10-11-23)12-24-19(29)25-15-6-3-4-7-16(15)30-18(25)20-24/h3-4,6-7H,5,8-12H2,1-2H3
InChIKeyWYMJTFQLOVPAOU-UHFFFAOYSA-N
XLogP3.04
TPSA88.88 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.63
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione with MolForge

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Related Compounds

4-benzyl-5-cyclopropyl-2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 27394162
2-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione
CID 46815897
4-[[4-[(6-chloro-3-pyridinyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole
CID 31036115
4-[4-(benzenesulfonyl)piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 26545041
3,5-dimethyl-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]sulfonyl-1,2-oxazole
CID 17060357
3,5-dimethyl-4-[[4-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole
CID 133467725
N-tert-butyl-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]acetamide
CID 24632398
3,5-dimethyl-4-[[4-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole
CID 36944504
4-[[4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole
CID 75418937
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
CID 43046598
3,5-dimethyl-4-[[4-(4-methylphenyl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole
CID 75461716
5-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 30776674

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione?
The IUPAC name of 2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione (CID 42924723) is 2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione.
What is the SMILES notation for 2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione?
The canonical SMILES for 2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione is Cc1noc(C)c1S(=O)(=O)N1CCCN(Cn2nc3sc4ccccc4n3c2=S)CC1.
What is the InChIKey of 2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione?
The InChIKey is WYMJTFQLOVPAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O3S3/c1-13-17(14(2)28-21-13)31(26,27)23-9-5-8-22(10-11-23)12-24-19(29)25-15-6-3-4-7-16(15)30-18(25)20-24/h3-4,6-7H,5,8-12H2,1-2H3.
What are the key properties of 2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione?
2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione has a molecular weight of 478.63 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione is sourced from PubChem (CID 42924723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).