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

C27H28N6O3S — CID 74982579

IUPAC3-hydroxy-2-phenyl-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide
SMILESO=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)C(CO)c3ccccc3)s2)nn1
InChIInChI=1S/C27H28N6O3S/c34-18-22(20-11-5-2-6-12-20)26(36)29-27-33-32-25(37-27)14-8-7-13-21-15-16-23(31-30-21)28-24(35)17-19-9-3-1-4-10-19/h1-6,9-12,15-16,22,34H,7-8,13-14,17-18H2,(H,28,31,35)(H,29,33,36)
InChIKeyHQZPSEQEPZPSJV-UHFFFAOYSA-N
MW516.63 g/mol
LogP3.79
Rot. Bonds12

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

3-hydroxy-2-phenyl-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 74982579) has the molecular formula C27H28N6O3S and a molecular weight of 516.63 g/mol. Its IUPAC name is 3-hydroxy-2-phenyl-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound Name3-hydroxy-2-phenyl-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID74982579
Molecular FormulaC27H28N6O3S
Molecular Weight516.63 g/mol
Exact Mass516.19
IUPAC Name3-hydroxy-2-phenyl-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide
SMILESO=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)C(CO)c3ccccc3)s2)nn1
InChIInChI=1S/C27H28N6O3S/c34-18-22(20-11-5-2-6-12-20)26(36)29-27-33-32-25(37-27)14-8-7-13-21-15-16-23(31-30-21)28-24(35)17-19-9-3-1-4-10-19/h1-6,9-12,15-16,22,34H,7-8,13-14,17-18H2,(H,28,31,35)(H,29,33,36)
InChIKeyHQZPSEQEPZPSJV-UHFFFAOYSA-N
XLogP3.79
TPSA129.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.63
LogP ≤ 53.79
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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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-[2-[[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]pyridazin-3-yl]acetamide
CID 162644630
(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
2-hydroxy-2-phenyl-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 74982580
2-(3-chlorophenyl)-2-hydroxy-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 74982583
N-[6-[4-[5-[[2-[3-(aminomethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide
CID 74982600
(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
2-(3,5-difluorophenyl)-2-hydroxy-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 74982607
N-[6-[4-[5-(benzylcarbamoylamino)-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide
CID 74982608
2-hydroxy-2-phenyl-N-[6-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide
CID 74982620
2-(3-chlorophenyl)-2-hydroxy-N-[6-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide
CID 74982621
N-[5-[4-[6-[[2-[3-(aminomethyl)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 74982624

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-phenyl-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of 3-hydroxy-2-phenyl-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide (CID 74982579) is 3-hydroxy-2-phenyl-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for 3-hydroxy-2-phenyl-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for 3-hydroxy-2-phenyl-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide is O=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)C(CO)c3ccccc3)s2)nn1.
What is the InChIKey of 3-hydroxy-2-phenyl-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is HQZPSEQEPZPSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O3S/c34-18-22(20-11-5-2-6-12-20)26(36)29-27-33-32-25(37-27)14-8-7-13-21-15-16-23(31-30-21)28-24(35)17-19-9-3-1-4-10-19/h1-6,9-12,15-16,22,34H,7-8,13-14,17-18H2,(H,28,31,35)(H,29,33,36).
What are the key properties of 3-hydroxy-2-phenyl-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide?
3-hydroxy-2-phenyl-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 516.63 g/mol, XLogP of 3.79, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-phenyl-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 74982579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).