(2R)-N-[5-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-hydroxy-2-phenylacetamide

C27H26N6O2S — CID 118620930

IUPAC(2R)-N-[5-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-hydroxy-2-phenylacetamide
SMILESO=C(Nc1nnc(CCCCc2cc3cc(Cc4ccccc4)[nH]c3nn2)s1)[C@H](O)c1ccccc1
InChIInChI=1S/C27H26N6O2S/c34-24(19-11-5-2-6-12-19)26(35)29-27-33-31-23(36-27)14-8-7-13-21-16-20-17-22(28-25(20)32-30-21)15-18-9-3-1-4-10-18/h1-6,9-12,16-17,24,34H,7-8,13-15H2,(H,28,32)(H,29,33,35)/t24-/m1/s1
InChIKeyQWRQZBHQQQZXMC-XMMPIXPASA-N
MW498.61 g/mol
LogP4.64
Rot. Bonds10

About (2R)-N-[5-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-hydroxy-2-phenylacetamide

(2R)-N-[5-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-hydroxy-2-phenylacetamide (PubChem CID 118620930) has the molecular formula C27H26N6O2S and a molecular weight of 498.61 g/mol. Its IUPAC name is (2R)-N-[5-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-hydroxy-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-N-[5-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-hydroxy-2-phenylacetamide
PubChem CID118620930
Molecular FormulaC27H26N6O2S
Molecular Weight498.61 g/mol
Exact Mass498.18
IUPAC Name(2R)-N-[5-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-hydroxy-2-phenylacetamide
SMILESO=C(Nc1nnc(CCCCc2cc3cc(Cc4ccccc4)[nH]c3nn2)s1)[C@H](O)c1ccccc1
InChIInChI=1S/C27H26N6O2S/c34-24(19-11-5-2-6-12-19)26(35)29-27-33-31-23(36-27)14-8-7-13-21-16-20-17-22(28-25(20)32-30-21)15-18-9-3-1-4-10-18/h1-6,9-12,16-17,24,34H,7-8,13-15H2,(H,28,32)(H,29,33,35)/t24-/m1/s1
InChIKeyQWRQZBHQQQZXMC-XMMPIXPASA-N
XLogP4.64
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-(aminomethyl)phenyl]-N-[5-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 118620687
N-[5-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]formamide
CID 144992978
(2S)-2-hydroxy-2-phenyl-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide;sulfane
CID 74982605
tert-butyl N-[[3-[2-[[5-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]carbamate
CID 118621011
(2S)-N-[5-[4-(6-cyclopropyl-7H-cyclopenta[c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-hydroxy-2-phenylacetamide
CID 158178946
(2S)-2-hydroxy-2-phenyl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide;sulfane
CID 160802423
2-hydroxy-N-[5-[4-[5-[(2-hydroxy-3-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 74982436
2-hydroxy-N-[5-[4-[6-[[1-hydroxy-2-[3-(trifluoromethoxy)phenyl]ethyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 123442643
2-(3-chlorophenyl)-N-[5-[4-[6-[[2-(3-chlorophenyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-hydroxyacetamide
CID 74982676
(2R)-2-methoxy-N-[5-[4-[5-[(2-methoxy-2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 134302619
N-[6-[4-[5-[[2-[3-(1-hydroxyethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide
CID 74982793
N-[5-[5-(6-benzyl-7H-cyclopenta[c]pyridazin-3-yl)pentyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 148877738

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[5-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-hydroxy-2-phenylacetamide?
The IUPAC name of (2R)-N-[5-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-hydroxy-2-phenylacetamide (CID 118620930) is (2R)-N-[5-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-hydroxy-2-phenylacetamide.
What is the SMILES notation for (2R)-N-[5-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-hydroxy-2-phenylacetamide?
The canonical SMILES for (2R)-N-[5-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-hydroxy-2-phenylacetamide is O=C(Nc1nnc(CCCCc2cc3cc(Cc4ccccc4)[nH]c3nn2)s1)[C@H](O)c1ccccc1.
What is the InChIKey of (2R)-N-[5-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-hydroxy-2-phenylacetamide?
The InChIKey is QWRQZBHQQQZXMC-XMMPIXPASA-N. The full InChI is InChI=1S/C27H26N6O2S/c34-24(19-11-5-2-6-12-19)26(35)29-27-33-31-23(36-27)14-8-7-13-21-16-20-17-22(28-25(20)32-30-21)15-18-9-3-1-4-10-18/h1-6,9-12,16-17,24,34H,7-8,13-15H2,(H,28,32)(H,29,33,35)/t24-/m1/s1.
What are the key properties of (2R)-N-[5-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-hydroxy-2-phenylacetamide?
(2R)-N-[5-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-hydroxy-2-phenylacetamide has a molecular weight of 498.61 g/mol, XLogP of 4.64, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[5-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-hydroxy-2-phenylacetamide is sourced from PubChem (CID 118620930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).