2-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide

C19H26N4OS3 — CID 7894523

IUPAC2-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
SMILESCC(C)CSc1nnc(SCC(=O)Nc2ccc(N3CCCCC3)cc2)s1
InChIInChI=1S/C19H26N4OS3/c1-14(2)12-25-18-21-22-19(27-18)26-13-17(24)20-15-6-8-16(9-7-15)23-10-4-3-5-11-23/h6-9,14H,3-5,10-13H2,1-2H3,(H,20,24)
InChIKeyBUMDMKWYPUTMNP-UHFFFAOYSA-N
MW422.65 g/mol
LogP5.01
Rot. Bonds8

About 2-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide

2-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide (PubChem CID 7894523) has the molecular formula C19H26N4OS3 and a molecular weight of 422.65 g/mol. Its IUPAC name is 2-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
PubChem CID7894523
Molecular FormulaC19H26N4OS3
Molecular Weight422.65 g/mol
Exact Mass422.13
IUPAC Name2-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
SMILESCC(C)CSc1nnc(SCC(=O)Nc2ccc(N3CCCCC3)cc2)s1
InChIInChI=1S/C19H26N4OS3/c1-14(2)12-25-18-21-22-19(27-18)26-13-17(24)20-15-6-8-16(9-7-15)23-10-4-3-5-11-23/h6-9,14H,3-5,10-13H2,1-2H3,(H,20,24)
InChIKeyBUMDMKWYPUTMNP-UHFFFAOYSA-N
XLogP5.01
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.65
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 3574156
N-(4-fluorophenyl)-2-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 17444048
2-[[5-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 4149083
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 2400798
N-(4-piperidin-1-ylphenyl)-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 3879975
N-(4-bromophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 60563882
2-[[5-[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-[(2R)-butan-2-yl]phenyl]acetamide
CID 25369910
2-[6-(4-piperidin-1-ylphenyl)pyridazin-3-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
CID 43936741
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(4-prop-2-enylpiperazin-1-yl)phenyl]acetamide
CID 4544442
2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 45355722
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 16586256
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide
CID 17394081

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide?
The IUPAC name of 2-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide (CID 7894523) is 2-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide.
What is the SMILES notation for 2-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide?
The canonical SMILES for 2-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide is CC(C)CSc1nnc(SCC(=O)Nc2ccc(N3CCCCC3)cc2)s1.
What is the InChIKey of 2-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide?
The InChIKey is BUMDMKWYPUTMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4OS3/c1-14(2)12-25-18-21-22-19(27-18)26-13-17(24)20-15-6-8-16(9-7-15)23-10-4-3-5-11-23/h6-9,14H,3-5,10-13H2,1-2H3,(H,20,24).
What are the key properties of 2-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide?
2-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide has a molecular weight of 422.65 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide is sourced from PubChem (CID 7894523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).