N-[5-[4-[6-(benzylcarbamoylamino)pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide

C26H27N7O2S — CID 74982642

IUPACN-[5-[4-[6-(benzylcarbamoylamino)pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Nc1nnc(CCCCc2ccc(NC(=O)NCc3ccccc3)nn2)s1
InChIInChI=1S/C26H27N7O2S/c34-23(17-19-9-3-1-4-10-19)29-26-33-32-24(36-26)14-8-7-13-21-15-16-22(31-30-21)28-25(35)27-18-20-11-5-2-6-12-20/h1-6,9-12,15-16H,7-8,13-14,17-18H2,(H,29,33,34)(H2,27,28,31,35)
InChIKeyKXHJPVXZTRTJMB-UHFFFAOYSA-N
MW501.62 g/mol
LogP4.40
Rot. Bonds11

About N-[5-[4-[6-(benzylcarbamoylamino)pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide

N-[5-[4-[6-(benzylcarbamoylamino)pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide (PubChem CID 74982642) has the molecular formula C26H27N7O2S and a molecular weight of 501.62 g/mol. Its IUPAC name is N-[5-[4-[6-(benzylcarbamoylamino)pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[5-[4-[6-(benzylcarbamoylamino)pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
PubChem CID74982642
Molecular FormulaC26H27N7O2S
Molecular Weight501.62 g/mol
Exact Mass501.19
IUPAC NameN-[5-[4-[6-(benzylcarbamoylamino)pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Nc1nnc(CCCCc2ccc(NC(=O)NCc3ccccc3)nn2)s1
InChIInChI=1S/C26H27N7O2S/c34-23(17-19-9-3-1-4-10-19)29-26-33-32-24(36-26)14-8-7-13-21-15-16-22(31-30-21)28-25(35)27-18-20-11-5-2-6-12-20/h1-6,9-12,15-16H,7-8,13-14,17-18H2,(H,29,33,34)(H2,27,28,31,35)
InChIKeyKXHJPVXZTRTJMB-UHFFFAOYSA-N
XLogP4.40
TPSA121.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.62
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-N-[6-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide
CID 74982561
2-phenyl-N-[6-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]pyridazin-3-yl]acetamide
CID 89596759
N-[6-[(3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)amino]pyrrolidin-1-yl]pyridazin-3-yl]-2-phenylacetamide
CID 155520395
2-phenyl-N-[6-[2-[[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]pyridazin-3-yl]acetamide
CID 162644630
2-phenyl-N-[6-[2-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]pyridazin-3-yl]acetamide
CID 162650965
(14E)-41-thia-2,10,19,27,29,30,37,38-octazapentacyclo[34.2.2.15,9.120,24.128,31]tritetraconta-1(38),5(43),6,8,14,20,22,24(42),28,30,36,39-dodecaene-3,11,18,26-tetrone
CID 164619878
N-[6-[4-[2-oxo-4-[(2-phenylacetyl)amino]pyrimidin-1-yl]butyl]pyridazin-3-yl]-2-phenylacetamide
CID 118622458
3-hydroxy-2-phenyl-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 74982579
N-[6-[4-[5-[[2-(3-chlorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide
CID 74982596
N-[6-[4-[5-[[2-[3-(aminomethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide
CID 74982600
N-(5-(4-(6-aminopyridazin-3-yl)butyl)-1,3,4-thiadiazol-2-yl)-2-phenylacetamide
CID 74982604
N-[6-[4-[5-(benzylcarbamoylamino)-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide
CID 74982608

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[6-(benzylcarbamoylamino)pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?
The IUPAC name of N-[5-[4-[6-(benzylcarbamoylamino)pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide (CID 74982642) is N-[5-[4-[6-(benzylcarbamoylamino)pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide.
What is the SMILES notation for N-[5-[4-[6-(benzylcarbamoylamino)pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?
The canonical SMILES for N-[5-[4-[6-(benzylcarbamoylamino)pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide is O=C(Cc1ccccc1)Nc1nnc(CCCCc2ccc(NC(=O)NCc3ccccc3)nn2)s1.
What is the InChIKey of N-[5-[4-[6-(benzylcarbamoylamino)pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?
The InChIKey is KXHJPVXZTRTJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O2S/c34-23(17-19-9-3-1-4-10-19)29-26-33-32-24(36-26)14-8-7-13-21-15-16-22(31-30-21)28-25(35)27-18-20-11-5-2-6-12-20/h1-6,9-12,15-16H,7-8,13-14,17-18H2,(H,29,33,34)(H2,27,28,31,35).
What are the key properties of N-[5-[4-[6-(benzylcarbamoylamino)pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?
N-[5-[4-[6-(benzylcarbamoylamino)pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide has a molecular weight of 501.62 g/mol, XLogP of 4.40, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[6-(benzylcarbamoylamino)pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide is sourced from PubChem (CID 74982642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).