(2S)-2-hydroxy-2-phenyl-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide

C26H26N6O3S — CID 74982606

IUPAC(2S)-2-hydroxy-2-phenyl-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESO=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)[C@@H](O)c3ccccc3)s2)nn1
InChIInChI=1S/C26H26N6O3S/c33-22(17-18-9-3-1-4-10-18)27-21-16-15-20(29-30-21)13-7-8-14-23-31-32-26(36-23)28-25(35)24(34)19-11-5-2-6-12-19/h1-6,9-12,15-16,24,34H,7-8,13-14,17H2,(H,27,30,33)(H,28,32,35)/t24-/m0/s1
InChIKeyHFZZPNIXRJVESQ-DEOSSOPVSA-N
MW502.60 g/mol
LogP3.75
Rot. Bonds11

About (2S)-2-hydroxy-2-phenyl-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide

(2S)-2-hydroxy-2-phenyl-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 74982606) has the molecular formula C26H26N6O3S and a molecular weight of 502.60 g/mol. Its IUPAC name is (2S)-2-hydroxy-2-phenyl-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name(2S)-2-hydroxy-2-phenyl-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID74982606
Molecular FormulaC26H26N6O3S
Molecular Weight502.60 g/mol
Exact Mass502.18
IUPAC Name(2S)-2-hydroxy-2-phenyl-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESO=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)[C@@H](O)c3ccccc3)s2)nn1
InChIInChI=1S/C26H26N6O3S/c33-22(17-18-9-3-1-4-10-18)27-21-16-15-20(29-30-21)13-7-8-14-23-31-32-26(36-23)28-25(35)24(34)19-11-5-2-6-12-19/h1-6,9-12,15-16,24,34H,7-8,13-14,17H2,(H,27,30,33)(H,28,32,35)/t24-/m0/s1
InChIKeyHFZZPNIXRJVESQ-DEOSSOPVSA-N
XLogP3.75
TPSA129.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.60
LogP ≤ 53.75
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 (2S)-2-hydroxy-2-phenyl-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of (2S)-2-hydroxy-2-phenyl-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 74982606) is (2S)-2-hydroxy-2-phenyl-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for (2S)-2-hydroxy-2-phenyl-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for (2S)-2-hydroxy-2-phenyl-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide is O=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)[C@@H](O)c3ccccc3)s2)nn1.
What is the InChIKey of (2S)-2-hydroxy-2-phenyl-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is HFZZPNIXRJVESQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H26N6O3S/c33-22(17-18-9-3-1-4-10-18)27-21-16-15-20(29-30-21)13-7-8-14-23-31-32-26(36-23)28-25(35)24(34)19-11-5-2-6-12-19/h1-6,9-12,15-16,24,34H,7-8,13-14,17H2,(H,27,30,33)(H,28,32,35)/t24-/m0/s1.
What are the key properties of (2S)-2-hydroxy-2-phenyl-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?
(2S)-2-hydroxy-2-phenyl-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 502.60 g/mol, XLogP of 3.75, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-2-phenyl-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 74982606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).