2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide

C19H21N5O3S3 — CID 4846774

IUPAC2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
SMILESCc1ccccc1Nc1nnc(SCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)s1
InChIInChI=1S/C19H21N5O3S3/c1-13-4-2-3-5-16(13)22-18-23-24-19(29-18)28-12-17(25)21-11-10-14-6-8-15(9-7-14)30(20,26)27/h2-9H,10-12H2,1H3,(H,21,25)(H,22,23)(H2,20,26,27)
InChIKeyBGVPPNZEBGIJCX-UHFFFAOYSA-N
MW463.61 g/mol
LogP2.69
Rot. Bonds9

About 2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide

2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide (PubChem CID 4846774) has the molecular formula C19H21N5O3S3 and a molecular weight of 463.61 g/mol. Its IUPAC name is 2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
PubChem CID4846774
Molecular FormulaC19H21N5O3S3
Molecular Weight463.61 g/mol
Exact Mass463.08
IUPAC Name2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
SMILESCc1ccccc1Nc1nnc(SCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)s1
InChIInChI=1S/C19H21N5O3S3/c1-13-4-2-3-5-16(13)22-18-23-24-19(29-18)28-12-17(25)21-11-10-14-6-8-15(9-7-14)30(20,26)27/h2-9H,10-12H2,1H3,(H,21,25)(H,22,23)(H2,20,26,27)
InChIKeyBGVPPNZEBGIJCX-UHFFFAOYSA-N
XLogP2.69
TPSA127.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.61
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide
CID 7593711
2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylbutyl)acetamide
CID 2585654
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 2644921
2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 2708769
1-(4-butylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7754059
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 2107113
N-(5-chloro-2-methylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8869646
3,3-dimethyl-1-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one
CID 2340804
2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 2585897
2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylbutyl)acetamide
CID 2583699
2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-pentylacetamide
CID 9483825
2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 2584637

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
The IUPAC name of 2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide (CID 4846774) is 2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide is Cc1ccccc1Nc1nnc(SCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)s1.
What is the InChIKey of 2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
The InChIKey is BGVPPNZEBGIJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S3/c1-13-4-2-3-5-16(13)22-18-23-24-19(29-18)28-12-17(25)21-11-10-14-6-8-15(9-7-14)30(20,26)27/h2-9H,10-12H2,1H3,(H,21,25)(H,22,23)(H2,20,26,27).
What are the key properties of 2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide has a molecular weight of 463.61 g/mol, XLogP of 2.69, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide is sourced from PubChem (CID 4846774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).