4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(2-methylsulfanylphenyl)-1,4-diazepane-1-carbothioamide

C19H26N4OS2 — CID 3873381

IUPAC4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(2-methylsulfanylphenyl)-1,4-diazepane-1-carbothioamide
SMILESCSc1ccccc1NC(=S)N1CCCN(Cc2c(C)noc2C)CC1
InChIInChI=1S/C19H26N4OS2/c1-14-16(15(2)24-21-14)13-22-9-6-10-23(12-11-22)19(25)20-17-7-4-5-8-18(17)26-3/h4-5,7-8H,6,9-13H2,1-3H3,(H,20,25)
InChIKeyPZESZYJZUFDBKH-UHFFFAOYSA-N
MW390.58 g/mol
LogP3.92
Rot. Bonds4

About 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(2-methylsulfanylphenyl)-1,4-diazepane-1-carbothioamide

4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(2-methylsulfanylphenyl)-1,4-diazepane-1-carbothioamide (PubChem CID 3873381) has the molecular formula C19H26N4OS2 and a molecular weight of 390.58 g/mol. Its IUPAC name is 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(2-methylsulfanylphenyl)-1,4-diazepane-1-carbothioamide.

Molecular Properties

Compound Name4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(2-methylsulfanylphenyl)-1,4-diazepane-1-carbothioamide
PubChem CID3873381
Molecular FormulaC19H26N4OS2
Molecular Weight390.58 g/mol
Exact Mass390.15
IUPAC Name4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(2-methylsulfanylphenyl)-1,4-diazepane-1-carbothioamide
SMILESCSc1ccccc1NC(=S)N1CCCN(Cc2c(C)noc2C)CC1
InChIInChI=1S/C19H26N4OS2/c1-14-16(15(2)24-21-14)13-22-9-6-10-23(12-11-22)19(25)20-17-7-4-5-8-18(17)26-3/h4-5,7-8H,6,9-13H2,1-3H3,(H,20,25)
InChIKeyPZESZYJZUFDBKH-UHFFFAOYSA-N
XLogP3.92
TPSA44.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.58
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(2-phenylphenyl)-1,4-diazepane-1-carboxamide
CID 23769406
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110646579
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-(1-phenylcyclopropyl)methanone
CID 75527459
4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-[2-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide
CID 74225240
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-ethylbutan-1-one
CID 110646586
2-(4-chlorophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 110646606
2-(2-chlorophenyl)sulfanyl-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 55718984
4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]fluoren-9-one
CID 23993807
N-(2-fluorophenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carbothioamide
CID 9284434
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(4-methoxy-2-methylphenyl)-1,4-diazepane-1-carboxamide
CID 3341231
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3,4-dimethylphenyl)methanone
CID 110646601
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 47022600

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(2-methylsulfanylphenyl)-1,4-diazepane-1-carbothioamide?
The IUPAC name of 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(2-methylsulfanylphenyl)-1,4-diazepane-1-carbothioamide (CID 3873381) is 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(2-methylsulfanylphenyl)-1,4-diazepane-1-carbothioamide.
What is the SMILES notation for 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(2-methylsulfanylphenyl)-1,4-diazepane-1-carbothioamide?
The canonical SMILES for 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(2-methylsulfanylphenyl)-1,4-diazepane-1-carbothioamide is CSc1ccccc1NC(=S)N1CCCN(Cc2c(C)noc2C)CC1.
What is the InChIKey of 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(2-methylsulfanylphenyl)-1,4-diazepane-1-carbothioamide?
The InChIKey is PZESZYJZUFDBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4OS2/c1-14-16(15(2)24-21-14)13-22-9-6-10-23(12-11-22)19(25)20-17-7-4-5-8-18(17)26-3/h4-5,7-8H,6,9-13H2,1-3H3,(H,20,25).
What are the key properties of 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(2-methylsulfanylphenyl)-1,4-diazepane-1-carbothioamide?
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(2-methylsulfanylphenyl)-1,4-diazepane-1-carbothioamide has a molecular weight of 390.58 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(2-methylsulfanylphenyl)-1,4-diazepane-1-carbothioamide is sourced from PubChem (CID 3873381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).