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

C15H18ClN3OS3 — CID 30340501

IUPAC2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide
SMILESCCCCSc1nnc(SCC(=O)NCc2ccc(Cl)cc2)s1
InChIInChI=1S/C15H18ClN3OS3/c1-2-3-8-21-14-18-19-15(23-14)22-10-13(20)17-9-11-4-6-12(16)7-5-11/h4-7H,2-3,8-10H2,1H3,(H,17,20)
InChIKeyPJXDCHIAZMIVBA-UHFFFAOYSA-N
MW387.98 g/mol
LogP4.49
Rot. Bonds9

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

2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide (PubChem CID 30340501) has the molecular formula C15H18ClN3OS3 and a molecular weight of 387.98 g/mol. Its IUPAC name is 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide
PubChem CID30340501
Molecular FormulaC15H18ClN3OS3
Molecular Weight387.98 g/mol
Exact Mass387.03
IUPAC Name2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide
SMILESCCCCSc1nnc(SCC(=O)NCc2ccc(Cl)cc2)s1
InChIInChI=1S/C15H18ClN3OS3/c1-2-3-8-21-14-18-19-15(23-14)22-10-13(20)17-9-11-4-6-12(16)7-5-11/h4-7H,2-3,8-10H2,1H3,(H,17,20)
InChIKeyPJXDCHIAZMIVBA-UHFFFAOYSA-N
XLogP4.49
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.98
LogP ≤ 54.49
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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Related Compounds

N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-chlorophenyl)acetamide
CID 19114647
N-[(4-chlorophenyl)methyl]-2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 4030588
N-[(2R)-butan-2-yl]-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2682416
N-[2-(4-chlorophenyl)ethyl]-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8911552
5-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46327774
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 4920912
5-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 33343362
2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 55375714
N-[(4-chlorophenyl)methyl]-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 4648692
N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
CID 6483839
N-[(4-methoxyphenyl)methyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 763193
N-(2-acetylphenyl)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 30360208

Frequently Asked Questions

What is the IUPAC name of 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide?
The IUPAC name of 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide (CID 30340501) is 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide?
The canonical SMILES for 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide is CCCCSc1nnc(SCC(=O)NCc2ccc(Cl)cc2)s1.
What is the InChIKey of 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide?
The InChIKey is PJXDCHIAZMIVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3OS3/c1-2-3-8-21-14-18-19-15(23-14)22-10-13(20)17-9-11-4-6-12(16)7-5-11/h4-7H,2-3,8-10H2,1H3,(H,17,20).
What are the key properties of 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide?
2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide has a molecular weight of 387.98 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide is sourced from PubChem (CID 30340501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).