3-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]propanamide

C30H32N10O3S — CID 155556555

IUPAC3-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]propanamide
SMILESCOc1ccc(Cn2cc(CCC(=O)Nc3ccc(CCCCc4nnc(NC(=O)Cc5ccccn5)s4)nn3)nn2)cc1
InChIInChI=1S/C30H32N10O3S/c1-43-25-13-9-21(10-14-25)19-40-20-24(35-39-40)12-16-27(41)32-26-15-11-22(34-36-26)6-2-3-8-29-37-38-30(44-29)33-28(42)18-23-7-4-5-17-31-23/h4-5,7,9-11,13-15,17,20H,2-3,6,8,12,16,18-19H2,1H3,(H,32,36,41)(H,33,38,42)
InChIKeyHODCLPKLNRPKCE-UHFFFAOYSA-N
MW612.72 g/mol
LogP3.69
Rot. Bonds15

About 3-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]propanamide

3-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]propanamide (PubChem CID 155556555) has the molecular formula C30H32N10O3S and a molecular weight of 612.72 g/mol. Its IUPAC name is 3-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]propanamide.

Molecular Properties

Compound Name3-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]propanamide
PubChem CID155556555
Molecular FormulaC30H32N10O3S
Molecular Weight612.72 g/mol
Exact Mass612.24
IUPAC Name3-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]propanamide
SMILESCOc1ccc(Cn2cc(CCC(=O)Nc3ccc(CCCCc4nnc(NC(=O)Cc5ccccn5)s4)nn3)nn2)cc1
InChIInChI=1S/C30H32N10O3S/c1-43-25-13-9-21(10-14-25)19-40-20-24(35-39-40)12-16-27(41)32-26-15-11-22(34-36-26)6-2-3-8-29-37-38-30(44-29)33-28(42)18-23-7-4-5-17-31-23/h4-5,7,9-11,13-15,17,20H,2-3,6,8,12,16,18-19H2,1H3,(H,32,36,41)(H,33,38,42)
InChIKeyHODCLPKLNRPKCE-UHFFFAOYSA-N
XLogP3.69
TPSA162.59 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.72
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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 3-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]propanamide?
The IUPAC name of 3-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]propanamide (CID 155556555) is 3-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]propanamide.
What is the SMILES notation for 3-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]propanamide?
The canonical SMILES for 3-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]propanamide is COc1ccc(Cn2cc(CCC(=O)Nc3ccc(CCCCc4nnc(NC(=O)Cc5ccccn5)s4)nn3)nn2)cc1.
What is the InChIKey of 3-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]propanamide?
The InChIKey is HODCLPKLNRPKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N10O3S/c1-43-25-13-9-21(10-14-25)19-40-20-24(35-39-40)12-16-27(41)32-26-15-11-22(34-36-26)6-2-3-8-29-37-38-30(44-29)33-28(42)18-23-7-4-5-17-31-23/h4-5,7,9-11,13-15,17,20H,2-3,6,8,12,16,18-19H2,1H3,(H,32,36,41)(H,33,38,42).
What are the key properties of 3-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]propanamide?
3-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]propanamide has a molecular weight of 612.72 g/mol, XLogP of 3.69, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]propanamide is sourced from PubChem (CID 155556555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).