N-[5-(3-butoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)sulfanylacetamide

C21H23N3O2S2 — CID 2199177

IUPACN-[5-(3-butoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)sulfanylacetamide
SMILESCCCCOc1cccc(-c2nnc(NC(=O)CSc3ccc(C)cc3)s2)c1
InChIInChI=1S/C21H23N3O2S2/c1-3-4-12-26-17-7-5-6-16(13-17)20-23-24-21(28-20)22-19(25)14-27-18-10-8-15(2)9-11-18/h5-11,13H,3-4,12,14H2,1-2H3,(H,22,24,25)
InChIKeyBZMGPIMCLNSWDQ-UHFFFAOYSA-N
MW413.57 g/mol
LogP5.42
Rot. Bonds9

About N-[5-(3-butoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)sulfanylacetamide

N-[5-(3-butoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)sulfanylacetamide (PubChem CID 2199177) has the molecular formula C21H23N3O2S2 and a molecular weight of 413.57 g/mol. Its IUPAC name is N-[5-(3-butoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[5-(3-butoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)sulfanylacetamide
PubChem CID2199177
Molecular FormulaC21H23N3O2S2
Molecular Weight413.57 g/mol
Exact Mass413.12
IUPAC NameN-[5-(3-butoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)sulfanylacetamide
SMILESCCCCOc1cccc(-c2nnc(NC(=O)CSc3ccc(C)cc3)s2)c1
InChIInChI=1S/C21H23N3O2S2/c1-3-4-12-26-17-7-5-6-16(13-17)20-23-24-21(28-20)22-19(25)14-27-18-10-8-15(2)9-11-18/h5-11,13H,3-4,12,14H2,1-2H3,(H,22,24,25)
InChIKeyBZMGPIMCLNSWDQ-UHFFFAOYSA-N
XLogP5.42
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.57
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3-butoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)sulfanylacetamide?
The IUPAC name of N-[5-(3-butoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)sulfanylacetamide (CID 2199177) is N-[5-(3-butoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)sulfanylacetamide.
What is the SMILES notation for N-[5-(3-butoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)sulfanylacetamide?
The canonical SMILES for N-[5-(3-butoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)sulfanylacetamide is CCCCOc1cccc(-c2nnc(NC(=O)CSc3ccc(C)cc3)s2)c1.
What is the InChIKey of N-[5-(3-butoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)sulfanylacetamide?
The InChIKey is BZMGPIMCLNSWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S2/c1-3-4-12-26-17-7-5-6-16(13-17)20-23-24-21(28-20)22-19(25)14-27-18-10-8-15(2)9-11-18/h5-11,13H,3-4,12,14H2,1-2H3,(H,22,24,25).
What are the key properties of N-[5-(3-butoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)sulfanylacetamide?
N-[5-(3-butoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)sulfanylacetamide has a molecular weight of 413.57 g/mol, XLogP of 5.42, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-butoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)sulfanylacetamide is sourced from PubChem (CID 2199177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).