(2S)-N-[5-[4-(6-cyclopropyl-7H-cyclopenta[c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-hydroxy-2-phenylacetamide

C24H25N5O2S — CID 158178946

IUPAC(2S)-N-[5-[4-(6-cyclopropyl-7H-cyclopenta[c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-hydroxy-2-phenylacetamide
SMILESO=C(Nc1nnc(CCCCc2cc3c(nn2)CC(C2CC2)=C3)s1)[C@@H](O)c1ccccc1
InChIInChI=1S/C24H25N5O2S/c30-22(16-6-2-1-3-7-16)23(31)25-24-29-28-21(32-24)9-5-4-8-19-13-18-12-17(15-10-11-15)14-20(18)27-26-19/h1-3,6-7,12-13,15,22,30H,4-5,8-11,14H2,(H,25,29,31)/t22-/m0/s1
InChIKeyFYIOVTKVIGAOHS-QFIPXVFZSA-N
MW447.56 g/mol
LogP3.92
Rot. Bonds9

About (2S)-N-[5-[4-(6-cyclopropyl-7H-cyclopenta[c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-hydroxy-2-phenylacetamide

(2S)-N-[5-[4-(6-cyclopropyl-7H-cyclopenta[c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-hydroxy-2-phenylacetamide (PubChem CID 158178946) has the molecular formula C24H25N5O2S and a molecular weight of 447.56 g/mol. Its IUPAC name is (2S)-N-[5-[4-(6-cyclopropyl-7H-cyclopenta[c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-hydroxy-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-N-[5-[4-(6-cyclopropyl-7H-cyclopenta[c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-hydroxy-2-phenylacetamide
PubChem CID158178946
Molecular FormulaC24H25N5O2S
Molecular Weight447.56 g/mol
Exact Mass447.17
IUPAC Name(2S)-N-[5-[4-(6-cyclopropyl-7H-cyclopenta[c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-hydroxy-2-phenylacetamide
SMILESO=C(Nc1nnc(CCCCc2cc3c(nn2)CC(C2CC2)=C3)s1)[C@@H](O)c1ccccc1
InChIInChI=1S/C24H25N5O2S/c30-22(16-6-2-1-3-7-16)23(31)25-24-29-28-21(32-24)9-5-4-8-19-13-18-12-17(15-10-11-15)14-20(18)27-26-19/h1-3,6-7,12-13,15,22,30H,4-5,8-11,14H2,(H,25,29,31)/t22-/m0/s1
InChIKeyFYIOVTKVIGAOHS-QFIPXVFZSA-N
XLogP3.92
TPSA100.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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
(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
N-[5-[5-(6-benzyl-7H-cyclopenta[c]pyridazin-3-yl)pentyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 148877738
(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-(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
2-hydroxy-N-[5-[3-[5-[(2-hydroxy-2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 123387917
(2R)-2-hydroxy-N-[5-[(1S,3S)-3-[5-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 90186082
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-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
(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-butyl-1,3,4-thiadiazol-2-yl)-2,2-diphenylacetamide
CID 5040744

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-[4-(6-cyclopropyl-7H-cyclopenta[c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-hydroxy-2-phenylacetamide?
The IUPAC name of (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) is (2S)-N-[5-[4-(6-cyclopropyl-7H-cyclopenta[c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-hydroxy-2-phenylacetamide.
What is the SMILES notation for (2S)-N-[5-[4-(6-cyclopropyl-7H-cyclopenta[c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-hydroxy-2-phenylacetamide?
The canonical SMILES for (2S)-N-[5-[4-(6-cyclopropyl-7H-cyclopenta[c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-hydroxy-2-phenylacetamide is O=C(Nc1nnc(CCCCc2cc3c(nn2)CC(C2CC2)=C3)s1)[C@@H](O)c1ccccc1.
What is the InChIKey of (2S)-N-[5-[4-(6-cyclopropyl-7H-cyclopenta[c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-hydroxy-2-phenylacetamide?
The InChIKey is FYIOVTKVIGAOHS-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H25N5O2S/c30-22(16-6-2-1-3-7-16)23(31)25-24-29-28-21(32-24)9-5-4-8-19-13-18-12-17(15-10-11-15)14-20(18)27-26-19/h1-3,6-7,12-13,15,22,30H,4-5,8-11,14H2,(H,25,29,31)/t22-/m0/s1.
What are the key properties of (2S)-N-[5-[4-(6-cyclopropyl-7H-cyclopenta[c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-hydroxy-2-phenylacetamide?
(2S)-N-[5-[4-(6-cyclopropyl-7H-cyclopenta[c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-hydroxy-2-phenylacetamide has a molecular weight of 447.56 g/mol, XLogP of 3.92, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[5-[4-(6-cyclopropyl-7H-cyclopenta[c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-hydroxy-2-phenylacetamide is sourced from PubChem (CID 158178946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).