2-(1,3-dioxoisoindol-2-yl)-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]acetamide

C21H19N5O5S2 — CID 17193443

IUPAC2-(1,3-dioxoisoindol-2-yl)-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCc1ccc(S(=O)(=O)NCCc2nnc(NC(=O)CN3C(=O)c4ccccc4C3=O)s2)cc1
InChIInChI=1S/C21H19N5O5S2/c1-13-6-8-14(9-7-13)33(30,31)22-11-10-18-24-25-21(32-18)23-17(27)12-26-19(28)15-4-2-3-5-16(15)20(26)29/h2-9,22H,10-12H2,1H3,(H,23,25,27)
InChIKeyPZIBGSDOFVCAFK-UHFFFAOYSA-N
MW485.55 g/mol
LogP1.60
Rot. Bonds8

About 2-(1,3-dioxoisoindol-2-yl)-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]acetamide

2-(1,3-dioxoisoindol-2-yl)-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 17193443) has the molecular formula C21H19N5O5S2 and a molecular weight of 485.55 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID17193443
Molecular FormulaC21H19N5O5S2
Molecular Weight485.55 g/mol
Exact Mass485.08
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCc1ccc(S(=O)(=O)NCCc2nnc(NC(=O)CN3C(=O)c4ccccc4C3=O)s2)cc1
InChIInChI=1S/C21H19N5O5S2/c1-13-6-8-14(9-7-13)33(30,31)22-11-10-18-24-25-21(32-18)23-17(27)12-26-19(28)15-4-2-3-5-16(15)20(26)29/h2-9,22H,10-12H2,1H3,(H,23,25,27)
InChIKeyPZIBGSDOFVCAFK-UHFFFAOYSA-N
XLogP1.60
TPSA138.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.55
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 17193287
2-(4-bromophenyl)-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 17193367
3-(4-chlorophenyl)sulfanyl-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 17193669
4-acetamido-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17193282
4-methoxy-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17193090
N-[2-[5-(benzylsulfonylamino)-1,3,4-thiadiazol-2-yl]ethyl]-4-methylbenzenesulfonamide
CID 17193206
3-(benzenesulfonamido)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)propanamide
CID 17225962
3-bromo-N-[2-[5-[3-[(4-methylphenyl)sulfonylamino]propanoylamino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide
CID 17193848
2-[(4-methylphenyl)sulfonylamino]-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 4276610
2-(1,3-dioxoisoindol-2-yl)-N-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide
CID 17320801
N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 75465114
3-(benzenesulfonamido)-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 17225954

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 17193443) is 2-(1,3-dioxoisoindol-2-yl)-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]acetamide is Cc1ccc(S(=O)(=O)NCCc2nnc(NC(=O)CN3C(=O)c4ccccc4C3=O)s2)cc1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is PZIBGSDOFVCAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O5S2/c1-13-6-8-14(9-7-13)33(30,31)22-11-10-18-24-25-21(32-18)23-17(27)12-26-19(28)15-4-2-3-5-16(15)20(26)29/h2-9,22H,10-12H2,1H3,(H,23,25,27).
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]acetamide?
2-(1,3-dioxoisoindol-2-yl)-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 485.55 g/mol, XLogP of 1.60, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 17193443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).