N-[5-[4-[6-[[2-[3-(aminomethyl)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide

C27H29N7O2S — CID 74982624

IUPACN-[5-[4-[6-[[2-[3-(aminomethyl)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
SMILESNCc1cccc(CC(=O)Nc2ccc(CCCCc3nnc(NC(=O)Cc4ccccc4)s3)nn2)c1
InChIInChI=1S/C27H29N7O2S/c28-18-21-10-6-9-20(15-21)17-24(35)29-23-14-13-22(31-32-23)11-4-5-12-26-33-34-27(37-26)30-25(36)16-19-7-2-1-3-8-19/h1-3,6-10,13-15H,4-5,11-12,16-18,28H2,(H,29,32,35)(H,30,34,36)
InChIKeyVQSHSSCJSCXHQE-UHFFFAOYSA-N
MW515.64 g/mol
LogP3.71
Rot. Bonds12

About N-[5-[4-[6-[[2-[3-(aminomethyl)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide

N-[5-[4-[6-[[2-[3-(aminomethyl)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide (PubChem CID 74982624) has the molecular formula C27H29N7O2S and a molecular weight of 515.64 g/mol. Its IUPAC name is N-[5-[4-[6-[[2-[3-(aminomethyl)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[5-[4-[6-[[2-[3-(aminomethyl)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
PubChem CID74982624
Molecular FormulaC27H29N7O2S
Molecular Weight515.64 g/mol
Exact Mass515.21
IUPAC NameN-[5-[4-[6-[[2-[3-(aminomethyl)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
SMILESNCc1cccc(CC(=O)Nc2ccc(CCCCc3nnc(NC(=O)Cc4ccccc4)s3)nn2)c1
InChIInChI=1S/C27H29N7O2S/c28-18-21-10-6-9-20(15-21)17-24(35)29-23-14-13-22(31-32-23)11-4-5-12-26-33-34-27(37-26)30-25(36)16-19-7-2-1-3-8-19/h1-3,6-10,13-15H,4-5,11-12,16-18,28H2,(H,29,32,35)(H,30,34,36)
InChIKeyVQSHSSCJSCXHQE-UHFFFAOYSA-N
XLogP3.71
TPSA135.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.64
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 N-[5-[4-[6-[[2-[3-(aminomethyl)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?
The IUPAC name of N-[5-[4-[6-[[2-[3-(aminomethyl)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide (CID 74982624) is N-[5-[4-[6-[[2-[3-(aminomethyl)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide.
What is the SMILES notation for N-[5-[4-[6-[[2-[3-(aminomethyl)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?
The canonical SMILES for N-[5-[4-[6-[[2-[3-(aminomethyl)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide is NCc1cccc(CC(=O)Nc2ccc(CCCCc3nnc(NC(=O)Cc4ccccc4)s3)nn2)c1.
What is the InChIKey of N-[5-[4-[6-[[2-[3-(aminomethyl)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?
The InChIKey is VQSHSSCJSCXHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O2S/c28-18-21-10-6-9-20(15-21)17-24(35)29-23-14-13-22(31-32-23)11-4-5-12-26-33-34-27(37-26)30-25(36)16-19-7-2-1-3-8-19/h1-3,6-10,13-15H,4-5,11-12,16-18,28H2,(H,29,32,35)(H,30,34,36).
What are the key properties of N-[5-[4-[6-[[2-[3-(aminomethyl)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?
N-[5-[4-[6-[[2-[3-(aminomethyl)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide has a molecular weight of 515.64 g/mol, XLogP of 3.71, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[6-[[2-[3-(aminomethyl)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide is sourced from PubChem (CID 74982624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).