5-[4-(6-benzyl-7H-cyclopenta[c]pyridazin-3-yl)butyl]-1,3,4-thiadiazole-2-carboxamide

C21H21N5OS — CID 160852904

IUPAC5-[4-(6-benzyl-7H-cyclopenta[c]pyridazin-3-yl)butyl]-1,3,4-thiadiazole-2-carboxamide
SMILESNC(=O)c1nnc(CCCCc2cc3c(nn2)CC(Cc2ccccc2)=C3)s1
InChIInChI=1S/C21H21N5OS/c22-20(27)21-26-25-19(28-21)9-5-4-8-17-13-16-11-15(12-18(16)24-23-17)10-14-6-2-1-3-7-14/h1-3,6-7,11,13H,4-5,8-10,12H2,(H2,22,27)
InChIKeySJMLLOBTTLCNAX-UHFFFAOYSA-N
MW391.50 g/mol
LogP3.17
Rot. Bonds8

About 5-[4-(6-benzyl-7H-cyclopenta[c]pyridazin-3-yl)butyl]-1,3,4-thiadiazole-2-carboxamide

5-[4-(6-benzyl-7H-cyclopenta[c]pyridazin-3-yl)butyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 160852904) has the molecular formula C21H21N5OS and a molecular weight of 391.50 g/mol. Its IUPAC name is 5-[4-(6-benzyl-7H-cyclopenta[c]pyridazin-3-yl)butyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[4-(6-benzyl-7H-cyclopenta[c]pyridazin-3-yl)butyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID160852904
Molecular FormulaC21H21N5OS
Molecular Weight391.50 g/mol
Exact Mass391.15
IUPAC Name5-[4-(6-benzyl-7H-cyclopenta[c]pyridazin-3-yl)butyl]-1,3,4-thiadiazole-2-carboxamide
SMILESNC(=O)c1nnc(CCCCc2cc3c(nn2)CC(Cc2ccccc2)=C3)s1
InChIInChI=1S/C21H21N5OS/c22-20(27)21-26-25-19(28-21)9-5-4-8-17-13-16-11-15(12-18(16)24-23-17)10-14-6-2-1-3-7-14/h1-3,6-7,11,13H,4-5,8-10,12H2,(H2,22,27)
InChIKeySJMLLOBTTLCNAX-UHFFFAOYSA-N
XLogP3.17
TPSA94.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 53.17
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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Frequently Asked Questions

What is the IUPAC name of 5-[4-(6-benzyl-7H-cyclopenta[c]pyridazin-3-yl)butyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[4-(6-benzyl-7H-cyclopenta[c]pyridazin-3-yl)butyl]-1,3,4-thiadiazole-2-carboxamide (CID 160852904) is 5-[4-(6-benzyl-7H-cyclopenta[c]pyridazin-3-yl)butyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[4-(6-benzyl-7H-cyclopenta[c]pyridazin-3-yl)butyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[4-(6-benzyl-7H-cyclopenta[c]pyridazin-3-yl)butyl]-1,3,4-thiadiazole-2-carboxamide is NC(=O)c1nnc(CCCCc2cc3c(nn2)CC(Cc2ccccc2)=C3)s1.
What is the InChIKey of 5-[4-(6-benzyl-7H-cyclopenta[c]pyridazin-3-yl)butyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is SJMLLOBTTLCNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5OS/c22-20(27)21-26-25-19(28-21)9-5-4-8-17-13-16-11-15(12-18(16)24-23-17)10-14-6-2-1-3-7-14/h1-3,6-7,11,13H,4-5,8-10,12H2,(H2,22,27).
What are the key properties of 5-[4-(6-benzyl-7H-cyclopenta[c]pyridazin-3-yl)butyl]-1,3,4-thiadiazole-2-carboxamide?
5-[4-(6-benzyl-7H-cyclopenta[c]pyridazin-3-yl)butyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 391.50 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(6-benzyl-7H-cyclopenta[c]pyridazin-3-yl)butyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 160852904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).