2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(4-benzylpiperazin-1-yl)phenyl]acetamide

C21H24N6OS2 — CID 51579867

IUPAC2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(4-benzylpiperazin-1-yl)phenyl]acetamide
SMILESNc1nnc(SCC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)s1
InChIInChI=1S/C21H24N6OS2/c22-20-24-25-21(30-20)29-15-19(28)23-17-6-8-18(9-7-17)27-12-10-26(11-13-27)14-16-4-2-1-3-5-16/h1-9H,10-15H2,(H2,22,24)(H,23,28)
InChIKeySWBITLKGIXWJKA-UHFFFAOYSA-N
MW440.60 g/mol
LogP3.17
Rot. Bonds7

About 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(4-benzylpiperazin-1-yl)phenyl]acetamide

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(4-benzylpiperazin-1-yl)phenyl]acetamide (PubChem CID 51579867) has the molecular formula C21H24N6OS2 and a molecular weight of 440.60 g/mol. Its IUPAC name is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(4-benzylpiperazin-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(4-benzylpiperazin-1-yl)phenyl]acetamide
PubChem CID51579867
Molecular FormulaC21H24N6OS2
Molecular Weight440.60 g/mol
Exact Mass440.15
IUPAC Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(4-benzylpiperazin-1-yl)phenyl]acetamide
SMILESNc1nnc(SCC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)s1
InChIInChI=1S/C21H24N6OS2/c22-20-24-25-21(30-20)29-15-19(28)23-17-6-8-18(9-7-17)27-12-10-26(11-13-27)14-16-4-2-1-3-5-16/h1-9H,10-15H2,(H2,22,24)(H,23,28)
InChIKeySWBITLKGIXWJKA-UHFFFAOYSA-N
XLogP3.17
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.60
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(morpholin-4-ylmethyl)phenyl]acetamide
CID 9199575
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-benzylpiperazin-1-yl)phenyl]acetamide
CID 16619728
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24619093
N-(4-chlorophenyl)-2-[[5-(4-phenylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 30863368
2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[4-(4-benzylpiperazin-1-yl)phenyl]acetamide
CID 24622977
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 2400798
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46537706
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-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(difluoromethyl)phenyl]acetamide
CID 5217313
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-[[4-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]phenyl]disulfanyl]phenyl]acetamide
CID 17324841
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(4-ethoxyphenyl)sulfanylacetamide
CID 30499440
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-[4-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]phenoxy]phenyl]acetamide
CID 17324757

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(4-benzylpiperazin-1-yl)phenyl]acetamide?
The IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(4-benzylpiperazin-1-yl)phenyl]acetamide (CID 51579867) is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(4-benzylpiperazin-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(4-benzylpiperazin-1-yl)phenyl]acetamide?
The canonical SMILES for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(4-benzylpiperazin-1-yl)phenyl]acetamide is Nc1nnc(SCC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)s1.
What is the InChIKey of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(4-benzylpiperazin-1-yl)phenyl]acetamide?
The InChIKey is SWBITLKGIXWJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6OS2/c22-20-24-25-21(30-20)29-15-19(28)23-17-6-8-18(9-7-17)27-12-10-26(11-13-27)14-16-4-2-1-3-5-16/h1-9H,10-15H2,(H2,22,24)(H,23,28).
What are the key properties of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(4-benzylpiperazin-1-yl)phenyl]acetamide?
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(4-benzylpiperazin-1-yl)phenyl]acetamide has a molecular weight of 440.60 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(4-benzylpiperazin-1-yl)phenyl]acetamide is sourced from PubChem (CID 51579867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).