4-(dipropylsulfamoyl)-N-[5-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzamide

C20H22N6O5S3 — CID 46494974

IUPAC4-(dipropylsulfamoyl)-N-[5-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(/N=C/c3ccc([N+](=O)[O-])s3)s2)cc1
InChIInChI=1S/C20H22N6O5S3/c1-3-11-25(12-4-2)34(30,31)16-8-5-14(6-9-16)18(27)22-20-24-23-19(33-20)21-13-15-7-10-17(32-15)26(28)29/h5-10,13H,3-4,11-12H2,1-2H3,(H,22,24,27)/b21-13+
InChIKeyCOFRXGBVQIHTDO-FYJGNVAPSA-N
MW522.63 g/mol
LogP4.32
Rot. Bonds11

About 4-(dipropylsulfamoyl)-N-[5-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzamide

4-(dipropylsulfamoyl)-N-[5-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 46494974) has the molecular formula C20H22N6O5S3 and a molecular weight of 522.63 g/mol. Its IUPAC name is 4-(dipropylsulfamoyl)-N-[5-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-(dipropylsulfamoyl)-N-[5-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID46494974
Molecular FormulaC20H22N6O5S3
Molecular Weight522.63 g/mol
Exact Mass522.08
IUPAC Name4-(dipropylsulfamoyl)-N-[5-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(/N=C/c3ccc([N+](=O)[O-])s3)s2)cc1
InChIInChI=1S/C20H22N6O5S3/c1-3-11-25(12-4-2)34(30,31)16-8-5-14(6-9-16)18(27)22-20-24-23-19(33-20)21-13-15-7-10-17(32-15)26(28)29/h5-10,13H,3-4,11-12H2,1-2H3,(H,22,24,27)/b21-13+
InChIKeyCOFRXGBVQIHTDO-FYJGNVAPSA-N
XLogP4.32
TPSA147.76 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.63
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(dipropylsulfamoyl)-N-[5-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-(dipropylsulfamoyl)-N-[5-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzamide (CID 46494974) is 4-(dipropylsulfamoyl)-N-[5-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-(dipropylsulfamoyl)-N-[5-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-(dipropylsulfamoyl)-N-[5-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzamide is CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(/N=C/c3ccc([N+](=O)[O-])s3)s2)cc1.
What is the InChIKey of 4-(dipropylsulfamoyl)-N-[5-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is COFRXGBVQIHTDO-FYJGNVAPSA-N. The full InChI is InChI=1S/C20H22N6O5S3/c1-3-11-25(12-4-2)34(30,31)16-8-5-14(6-9-16)18(27)22-20-24-23-19(33-20)21-13-15-7-10-17(32-15)26(28)29/h5-10,13H,3-4,11-12H2,1-2H3,(H,22,24,27)/b21-13+.
What are the key properties of 4-(dipropylsulfamoyl)-N-[5-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzamide?
4-(dipropylsulfamoyl)-N-[5-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 522.63 g/mol, XLogP of 4.32, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dipropylsulfamoyl)-N-[5-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 46494974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).