N-benzyl-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cyclopropylacetamide

C18H23N3OS3 — CID 55845116

IUPACN-benzyl-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cyclopropylacetamide
SMILESCCCCSc1nnc(SCC(=O)N(Cc2ccccc2)C2CC2)s1
InChIInChI=1S/C18H23N3OS3/c1-2-3-11-23-17-19-20-18(25-17)24-13-16(22)21(15-9-10-15)12-14-7-5-4-6-8-14/h4-8,15H,2-3,9-13H2,1H3
InChIKeyAYMVUIPJFJMSMN-UHFFFAOYSA-N
MW393.60 g/mol
LogP4.71
Rot. Bonds10

About N-benzyl-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cyclopropylacetamide

N-benzyl-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cyclopropylacetamide (PubChem CID 55845116) has the molecular formula C18H23N3OS3 and a molecular weight of 393.60 g/mol. Its IUPAC name is N-benzyl-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cyclopropylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cyclopropylacetamide
PubChem CID55845116
Molecular FormulaC18H23N3OS3
Molecular Weight393.60 g/mol
Exact Mass393.10
IUPAC NameN-benzyl-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cyclopropylacetamide
SMILESCCCCSc1nnc(SCC(=O)N(Cc2ccccc2)C2CC2)s1
InChIInChI=1S/C18H23N3OS3/c1-2-3-11-23-17-19-20-18(25-17)24-13-16(22)21(15-9-10-15)12-14-7-5-4-6-8-14/h4-8,15H,2-3,9-13H2,1H3
InChIKeyAYMVUIPJFJMSMN-UHFFFAOYSA-N
XLogP4.71
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.60
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[benzyl-[2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]propanamide
CID 24571885
2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide
CID 55375669
N-cyclopropyl-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 47019626
N-benzyl-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-ethylacetamide
CID 18194116
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclopropyl-N-(4-methylcyclohexyl)acetamide
CID 78866101
N-benzyl-N-cyclopropyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 55868329
2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cyclooctylacetamide
CID 55375715
N-benzyl-N-cyclopropyl-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 55848685
N-cyclopropyl-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 37283614
N-benzyl-N-cyclopropyl-3,3-diphenylpropanamide
CID 55549162
N-(2-acetylphenyl)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 30360208
N-benzyl-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propan-2-ylacetamide
CID 40623501

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cyclopropylacetamide?
The IUPAC name of N-benzyl-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cyclopropylacetamide (CID 55845116) is N-benzyl-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cyclopropylacetamide.
What is the SMILES notation for N-benzyl-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cyclopropylacetamide?
The canonical SMILES for N-benzyl-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cyclopropylacetamide is CCCCSc1nnc(SCC(=O)N(Cc2ccccc2)C2CC2)s1.
What is the InChIKey of N-benzyl-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cyclopropylacetamide?
The InChIKey is AYMVUIPJFJMSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3OS3/c1-2-3-11-23-17-19-20-18(25-17)24-13-16(22)21(15-9-10-15)12-14-7-5-4-6-8-14/h4-8,15H,2-3,9-13H2,1H3.
What are the key properties of N-benzyl-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cyclopropylacetamide?
N-benzyl-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cyclopropylacetamide has a molecular weight of 393.60 g/mol, XLogP of 4.71, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cyclopropylacetamide is sourced from PubChem (CID 55845116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).