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

C20H21N5O4S2 — CID 17193282

IUPAC4-acetamido-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCC(=O)Nc1ccc(C(=O)Nc2nnc(CCNS(=O)(=O)c3ccc(C)cc3)s2)cc1
InChIInChI=1S/C20H21N5O4S2/c1-13-3-9-17(10-4-13)31(28,29)21-12-11-18-24-25-20(30-18)23-19(27)15-5-7-16(8-6-15)22-14(2)26/h3-10,21H,11-12H2,1-2H3,(H,22,26)(H,23,25,27)
InChIKeyYAZPUEDBXCLPDV-UHFFFAOYSA-N
MW459.55 g/mol
LogP2.58
Rot. Bonds8

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

4-acetamido-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 17193282) has the molecular formula C20H21N5O4S2 and a molecular weight of 459.55 g/mol. Its IUPAC name is 4-acetamido-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-acetamido-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID17193282
Molecular FormulaC20H21N5O4S2
Molecular Weight459.55 g/mol
Exact Mass459.10
IUPAC Name4-acetamido-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCC(=O)Nc1ccc(C(=O)Nc2nnc(CCNS(=O)(=O)c3ccc(C)cc3)s2)cc1
InChIInChI=1S/C20H21N5O4S2/c1-13-3-9-17(10-4-13)31(28,29)21-12-11-18-24-25-20(30-18)23-19(27)15-5-7-16(8-6-15)22-14(2)26/h3-10,21H,11-12H2,1-2H3,(H,22,26)(H,23,25,27)
InChIKeyYAZPUEDBXCLPDV-UHFFFAOYSA-N
XLogP2.58
TPSA130.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 17193287
4-methoxy-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17193090
N-[5-[[(4-methylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazol-2-yl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide
CID 3983907
4-methoxy-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
CID 17193270
2-(4-bromophenyl)-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 17193367
2-chloro-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
CID 17193122
N-(5-propyl-1,3,4-thiadiazol-2-yl)-4-(prop-2-ynylsulfamoyl)benzamide
CID 55540564
2-(1,3-dioxoisoindol-2-yl)-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 17193443
N-[5-[2-(4-chlorophenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 100541989
3-(4-chlorophenyl)sulfanyl-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 17193669
4-(ethylsulfamoyl)-N-(4-methylphenyl)benzamide
CID 9411634
4-(3-methylbutylsulfamoyl)-N-(4-methylphenyl)benzamide
CID 109061279

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-acetamido-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 17193282) is 4-acetamido-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-acetamido-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-acetamido-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]benzamide is CC(=O)Nc1ccc(C(=O)Nc2nnc(CCNS(=O)(=O)c3ccc(C)cc3)s2)cc1.
What is the InChIKey of 4-acetamido-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is YAZPUEDBXCLPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4S2/c1-13-3-9-17(10-4-13)31(28,29)21-12-11-18-24-25-20(30-18)23-19(27)15-5-7-16(8-6-15)22-14(2)26/h3-10,21H,11-12H2,1-2H3,(H,22,26)(H,23,25,27).
What are the key properties of 4-acetamido-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]benzamide?
4-acetamido-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 459.55 g/mol, XLogP of 2.58, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 17193282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).