[6-[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]oxy-3-pyridinyl]-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)amino]methanol

C24H26N6O2S — CID 137490081

IUPAC[6-[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]oxy-3-pyridinyl]-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)amino]methanol
SMILESCN(C)C[C@@H](Cc1ccccc1)Oc1ccc(C(O)Nc2nnc(-c3ccncc3)s2)cn1
InChIInChI=1S/C24H26N6O2S/c1-30(2)16-20(14-17-6-4-3-5-7-17)32-21-9-8-19(15-26-21)22(31)27-24-29-28-23(33-24)18-10-12-25-13-11-18/h3-13,15,20,22,31H,14,16H2,1-2H3,(H,27,29)/t20-,22?/m1/s1
InChIKeyKCGVJIAFTVSJJV-PSDZMVHGSA-N
MW462.58 g/mol
LogP3.65
Rot. Bonds10

About [6-[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]oxy-3-pyridinyl]-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)amino]methanol

[6-[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]oxy-3-pyridinyl]-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)amino]methanol (PubChem CID 137490081) has the molecular formula C24H26N6O2S and a molecular weight of 462.58 g/mol. Its IUPAC name is [6-[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]oxy-3-pyridinyl]-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)amino]methanol.

Molecular Properties

Compound Name[6-[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]oxy-3-pyridinyl]-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)amino]methanol
PubChem CID137490081
Molecular FormulaC24H26N6O2S
Molecular Weight462.58 g/mol
Exact Mass462.18
IUPAC Name[6-[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]oxy-3-pyridinyl]-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)amino]methanol
SMILESCN(C)C[C@@H](Cc1ccccc1)Oc1ccc(C(O)Nc2nnc(-c3ccncc3)s2)cn1
InChIInChI=1S/C24H26N6O2S/c1-30(2)16-20(14-17-6-4-3-5-7-17)32-21-9-8-19(15-26-21)22(31)27-24-29-28-23(33-24)18-10-12-25-13-11-18/h3-13,15,20,22,31H,14,16H2,1-2H3,(H,27,29)/t20-,22?/m1/s1
InChIKeyKCGVJIAFTVSJJV-PSDZMVHGSA-N
XLogP3.65
TPSA96.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-1-N,1-N-dimethyl-3-phenylpropane-1,2-diamine
CID 24849393
6-[2-(dimethylamino)-1-phenylethoxy]-5-methoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
CID 121407621
2-methyl-6-[(1S)-1-phenylethoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
CID 121407700
4-[3-(dimethylamino)-1-phenylpropoxy]-3-methoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 121407591
5-chloro-6-[3-(dimethylamino)-1-phenylpropoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
CID 121407469
2-bromo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]ethanol
CID 123928348
5-(dimethylamino)-6-[3-(dimethylamino)-1-phenylpropoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
CID 121407638
5-methyl-6-[(1S)-1-phenylethoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
CID 121407627
(2R)-2-phenyl-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)butanamide
CID 1245081
5-(methylamino)-6-(1-phenylethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
CID 121407459
ethane;2-methyl-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 165141037
(2R)-2-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-3-phenylpropane-1,2-diamine
CID 24849351

Frequently Asked Questions

What is the IUPAC name of [6-[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]oxy-3-pyridinyl]-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)amino]methanol?
The IUPAC name of [6-[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]oxy-3-pyridinyl]-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)amino]methanol (CID 137490081) is [6-[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]oxy-3-pyridinyl]-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)amino]methanol.
What is the SMILES notation for [6-[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]oxy-3-pyridinyl]-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)amino]methanol?
The canonical SMILES for [6-[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]oxy-3-pyridinyl]-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)amino]methanol is CN(C)C[C@@H](Cc1ccccc1)Oc1ccc(C(O)Nc2nnc(-c3ccncc3)s2)cn1.
What is the InChIKey of [6-[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]oxy-3-pyridinyl]-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)amino]methanol?
The InChIKey is KCGVJIAFTVSJJV-PSDZMVHGSA-N. The full InChI is InChI=1S/C24H26N6O2S/c1-30(2)16-20(14-17-6-4-3-5-7-17)32-21-9-8-19(15-26-21)22(31)27-24-29-28-23(33-24)18-10-12-25-13-11-18/h3-13,15,20,22,31H,14,16H2,1-2H3,(H,27,29)/t20-,22?/m1/s1.
What are the key properties of [6-[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]oxy-3-pyridinyl]-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)amino]methanol?
[6-[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]oxy-3-pyridinyl]-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)amino]methanol has a molecular weight of 462.58 g/mol, XLogP of 3.65, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]oxy-3-pyridinyl]-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)amino]methanol is sourced from PubChem (CID 137490081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).