3-[benzyl-[2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]propanamide

C18H24N4O2S3 — CID 24571885

IUPAC3-[benzyl-[2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]propanamide
SMILESCCCCSc1nnc(SCC(=O)N(CCC(N)=O)Cc2ccccc2)s1
InChIInChI=1S/C18H24N4O2S3/c1-2-3-11-25-17-20-21-18(27-17)26-13-16(24)22(10-9-15(19)23)12-14-7-5-4-6-8-14/h4-8H,2-3,9-13H2,1H3,(H2,19,23)
InChIKeyUSHTVVAOQMTCDH-UHFFFAOYSA-N
MW424.62 g/mol
LogP3.43
Rot. Bonds12

About 3-[benzyl-[2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]propanamide

3-[benzyl-[2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]propanamide (PubChem CID 24571885) has the molecular formula C18H24N4O2S3 and a molecular weight of 424.62 g/mol. Its IUPAC name is 3-[benzyl-[2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]propanamide.

Molecular Properties

Compound Name3-[benzyl-[2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]propanamide
PubChem CID24571885
Molecular FormulaC18H24N4O2S3
Molecular Weight424.62 g/mol
Exact Mass424.11
IUPAC Name3-[benzyl-[2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]propanamide
SMILESCCCCSc1nnc(SCC(=O)N(CCC(N)=O)Cc2ccccc2)s1
InChIInChI=1S/C18H24N4O2S3/c1-2-3-11-25-17-20-21-18(27-17)26-13-16(24)22(10-9-15(19)23)12-14-7-5-4-6-8-14/h4-8H,2-3,9-13H2,1H3,(H2,19,23)
InChIKeyUSHTVVAOQMTCDH-UHFFFAOYSA-N
XLogP3.43
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.62
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cyclopropylacetamide
CID 55845116
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-benzyl-N-(2-phenylethyl)acetamide
CID 4814614
2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide
CID 55375669
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-benzyl-N-(2-methoxyethyl)acetamide
CID 9199507
N,N'-bis(3-amino-3-oxopropyl)-N,N'-dibenzylhexanediamide
CID 28642999
3-[benzyl-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]propanamide
CID 112805239
3-[benzyl-(2-quinolin-2-ylsulfanylacetyl)amino]propanamide
CID 41165036
N-[(4-methylphenyl)methyl]-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-propylacetamide
CID 78815120
3-[benzyl-[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]propanamide
CID 42150550
5-[(3-amino-3-oxopropyl)-benzylamino]-5-oxopentanoic acid
CID 28642443
N-(3-amino-3-sulfanylidenepropyl)-N-benzylpentanamide
CID 82103781
2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]-N-propylacetamide
CID 16564903

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-[2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]propanamide?
The IUPAC name of 3-[benzyl-[2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]propanamide (CID 24571885) is 3-[benzyl-[2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]propanamide.
What is the SMILES notation for 3-[benzyl-[2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]propanamide?
The canonical SMILES for 3-[benzyl-[2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]propanamide is CCCCSc1nnc(SCC(=O)N(CCC(N)=O)Cc2ccccc2)s1.
What is the InChIKey of 3-[benzyl-[2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]propanamide?
The InChIKey is USHTVVAOQMTCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S3/c1-2-3-11-25-17-20-21-18(27-17)26-13-16(24)22(10-9-15(19)23)12-14-7-5-4-6-8-14/h4-8H,2-3,9-13H2,1H3,(H2,19,23).
What are the key properties of 3-[benzyl-[2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]propanamide?
3-[benzyl-[2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]propanamide has a molecular weight of 424.62 g/mol, XLogP of 3.43, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-[2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]propanamide is sourced from PubChem (CID 24571885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).