N-[5-[2-(4-butyl-2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide

C20H22N4O2S3 — CID 2727622

IUPACN-[5-[2-(4-butyl-2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
SMILESCCCCc1ccc(NC(=O)CSc2nnc(NC(=O)c3cccs3)s2)c(C)c1
InChIInChI=1S/C20H22N4O2S3/c1-3-4-6-14-8-9-15(13(2)11-14)21-17(25)12-28-20-24-23-19(29-20)22-18(26)16-7-5-10-27-16/h5,7-11H,3-4,6,12H2,1-2H3,(H,21,25)(H,22,23,26)
InChIKeyUUJNYHVUKPKJEW-UHFFFAOYSA-N
MW446.62 g/mol
LogP5.23
Rot. Bonds9

About N-[5-[2-(4-butyl-2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide

N-[5-[2-(4-butyl-2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide (PubChem CID 2727622) has the molecular formula C20H22N4O2S3 and a molecular weight of 446.62 g/mol. Its IUPAC name is N-[5-[2-(4-butyl-2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-[2-(4-butyl-2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
PubChem CID2727622
Molecular FormulaC20H22N4O2S3
Molecular Weight446.62 g/mol
Exact Mass446.09
IUPAC NameN-[5-[2-(4-butyl-2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
SMILESCCCCc1ccc(NC(=O)CSc2nnc(NC(=O)c3cccs3)s2)c(C)c1
InChIInChI=1S/C20H22N4O2S3/c1-3-4-6-14-8-9-15(13(2)11-14)21-17(25)12-28-20-24-23-19(29-20)22-18(26)16-7-5-10-27-16/h5,7-11H,3-4,6,12H2,1-2H3,(H,21,25)(H,22,23,26)
InChIKeyUUJNYHVUKPKJEW-UHFFFAOYSA-N
XLogP5.23
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.62
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(4-butyl-2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[5-[2-(4-butyl-2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide (CID 2727622) is N-[5-[2-(4-butyl-2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[5-[2-(4-butyl-2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[5-[2-(4-butyl-2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide is CCCCc1ccc(NC(=O)CSc2nnc(NC(=O)c3cccs3)s2)c(C)c1.
What is the InChIKey of N-[5-[2-(4-butyl-2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide?
The InChIKey is UUJNYHVUKPKJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S3/c1-3-4-6-14-8-9-15(13(2)11-14)21-17(25)12-28-20-24-23-19(29-20)22-18(26)16-7-5-10-27-16/h5,7-11H,3-4,6,12H2,1-2H3,(H,21,25)(H,22,23,26).
What are the key properties of N-[5-[2-(4-butyl-2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide?
N-[5-[2-(4-butyl-2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide has a molecular weight of 446.62 g/mol, XLogP of 5.23, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(4-butyl-2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 2727622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).