N-(3-butoxyphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

C15H19N3O2S2 — CID 2274529

IUPACN-(3-butoxyphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
SMILESCCCCOc1cccc(NC(=O)CSc2nnc(C)s2)c1
InChIInChI=1S/C15H19N3O2S2/c1-3-4-8-20-13-7-5-6-12(9-13)16-14(19)10-21-15-18-17-11(2)22-15/h5-7,9H,3-4,8,10H2,1-2H3,(H,16,19)
InChIKeyUHKDBEXKQSZPHK-UHFFFAOYSA-N
MW337.47 g/mol
LogP3.76
Rot. Bonds8

About N-(3-butoxyphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

N-(3-butoxyphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (PubChem CID 2274529) has the molecular formula C15H19N3O2S2 and a molecular weight of 337.47 g/mol. Its IUPAC name is N-(3-butoxyphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-butoxyphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
PubChem CID2274529
Molecular FormulaC15H19N3O2S2
Molecular Weight337.47 g/mol
Exact Mass337.09
IUPAC NameN-(3-butoxyphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
SMILESCCCCOc1cccc(NC(=O)CSc2nnc(C)s2)c1
InChIInChI=1S/C15H19N3O2S2/c1-3-4-8-20-13-7-5-6-12(9-13)16-14(19)10-21-15-18-17-11(2)22-15/h5-7,9H,3-4,8,10H2,1-2H3,(H,16,19)
InChIKeyUHKDBEXKQSZPHK-UHFFFAOYSA-N
XLogP3.76
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.76
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-(3-butoxyphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-butoxyphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (CID 2274529) is N-(3-butoxyphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-butoxyphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-butoxyphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is CCCCOc1cccc(NC(=O)CSc2nnc(C)s2)c1.
What is the InChIKey of N-(3-butoxyphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The InChIKey is UHKDBEXKQSZPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S2/c1-3-4-8-20-13-7-5-6-12(9-13)16-14(19)10-21-15-18-17-11(2)22-15/h5-7,9H,3-4,8,10H2,1-2H3,(H,16,19).
What are the key properties of N-(3-butoxyphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
N-(3-butoxyphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide has a molecular weight of 337.47 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-butoxyphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 2274529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).