N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-(4-methylsulfonylphenyl)acetamide;1-methylsulfanyldiazirin-3-amine

C19H26N6O3S3 — CID 144631056

IUPACN-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-(4-methylsulfonylphenyl)acetamide;1-methylsulfanyldiazirin-3-amine
SMILESCS(=O)(=O)c1ccc(CC(=O)Nc2nnc(C3CCCCC3)s2)cc1.CSN1N=C1N
InChIInChI=1S/C17H21N3O3S2.C2H5N3S/c1-25(22,23)14-9-7-12(8-10-14)11-15(21)18-17-20-19-16(24-17)13-5-3-2-4-6-13;1-6-5-2(3)4-5/h7-10,13H,2-6,11H2,1H3,(H,18,20,21);1H3,(H2,3,4)
InChIKeyJZQNDSRFLKQOIX-UHFFFAOYSA-N
MW482.66 g/mol
LogP2.98
Rot. Bonds6

About N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-(4-methylsulfonylphenyl)acetamide;1-methylsulfanyldiazirin-3-amine

N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-(4-methylsulfonylphenyl)acetamide;1-methylsulfanyldiazirin-3-amine (PubChem CID 144631056) has the molecular formula C19H26N6O3S3 and a molecular weight of 482.66 g/mol. Its IUPAC name is N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-(4-methylsulfonylphenyl)acetamide;1-methylsulfanyldiazirin-3-amine.

Molecular Properties

Compound NameN-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-(4-methylsulfonylphenyl)acetamide;1-methylsulfanyldiazirin-3-amine
PubChem CID144631056
Molecular FormulaC19H26N6O3S3
Molecular Weight482.66 g/mol
Exact Mass482.12
IUPAC NameN-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-(4-methylsulfonylphenyl)acetamide;1-methylsulfanyldiazirin-3-amine
SMILESCS(=O)(=O)c1ccc(CC(=O)Nc2nnc(C3CCCCC3)s2)cc1.CSN1N=C1N
InChIInChI=1S/C17H21N3O3S2.C2H5N3S/c1-25(22,23)14-9-7-12(8-10-14)11-15(21)18-17-20-19-16(24-17)13-5-3-2-4-6-13;1-6-5-2(3)4-5/h7-10,13H,2-6,11H2,1H3,(H,18,20,21);1H3,(H2,3,4)
InChIKeyJZQNDSRFLKQOIX-UHFFFAOYSA-N
XLogP2.98
TPSA130.41 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.66
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-(4-methylsulfonylphenyl)acetamide;1-methylsulfanyldiazirin-3-amine?
The IUPAC name of N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-(4-methylsulfonylphenyl)acetamide;1-methylsulfanyldiazirin-3-amine (CID 144631056) is N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-(4-methylsulfonylphenyl)acetamide;1-methylsulfanyldiazirin-3-amine.
What is the SMILES notation for N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-(4-methylsulfonylphenyl)acetamide;1-methylsulfanyldiazirin-3-amine?
The canonical SMILES for N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-(4-methylsulfonylphenyl)acetamide;1-methylsulfanyldiazirin-3-amine is CS(=O)(=O)c1ccc(CC(=O)Nc2nnc(C3CCCCC3)s2)cc1.CSN1N=C1N.
What is the InChIKey of N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-(4-methylsulfonylphenyl)acetamide;1-methylsulfanyldiazirin-3-amine?
The InChIKey is JZQNDSRFLKQOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S2.C2H5N3S/c1-25(22,23)14-9-7-12(8-10-14)11-15(21)18-17-20-19-16(24-17)13-5-3-2-4-6-13;1-6-5-2(3)4-5/h7-10,13H,2-6,11H2,1H3,(H,18,20,21);1H3,(H2,3,4).
What are the key properties of N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-(4-methylsulfonylphenyl)acetamide;1-methylsulfanyldiazirin-3-amine?
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-(4-methylsulfonylphenyl)acetamide;1-methylsulfanyldiazirin-3-amine has a molecular weight of 482.66 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-(4-methylsulfonylphenyl)acetamide;1-methylsulfanyldiazirin-3-amine is sourced from PubChem (CID 144631056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).