6-[(2S)-2-phenylpropoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide

C22H19N5O2S — CID 121407642

IUPAC6-[(2S)-2-phenylpropoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
SMILESC[C@H](COc1ccc(C(=O)Nc2nnc(-c3ccncc3)s2)cn1)c1ccccc1
InChIInChI=1S/C22H19N5O2S/c1-15(16-5-3-2-4-6-16)14-29-19-8-7-18(13-24-19)20(28)25-22-27-26-21(30-22)17-9-11-23-12-10-17/h2-13,15H,14H2,1H3,(H,25,27,28)/t15-/m1/s1
InChIKeyLLLMKYCZGWMLLU-OAHLLOKOSA-N
MW417.49 g/mol
LogP4.43
Rot. Bonds7

About 6-[(2S)-2-phenylpropoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide

6-[(2S)-2-phenylpropoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide (PubChem CID 121407642) has the molecular formula C22H19N5O2S and a molecular weight of 417.49 g/mol. Its IUPAC name is 6-[(2S)-2-phenylpropoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(2S)-2-phenylpropoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
PubChem CID121407642
Molecular FormulaC22H19N5O2S
Molecular Weight417.49 g/mol
Exact Mass417.13
IUPAC Name6-[(2S)-2-phenylpropoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
SMILESC[C@H](COc1ccc(C(=O)Nc2nnc(-c3ccncc3)s2)cn1)c1ccccc1
InChIInChI=1S/C22H19N5O2S/c1-15(16-5-3-2-4-6-16)14-29-19-8-7-18(13-24-19)20(28)25-22-27-26-21(30-22)17-9-11-23-12-10-17/h2-13,15H,14H2,1H3,(H,25,27,28)/t15-/m1/s1
InChIKeyLLLMKYCZGWMLLU-OAHLLOKOSA-N
XLogP4.43
TPSA89.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2-phenylpropoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide?
The IUPAC name of 6-[(2S)-2-phenylpropoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide (CID 121407642) is 6-[(2S)-2-phenylpropoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide.
What is the SMILES notation for 6-[(2S)-2-phenylpropoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide?
The canonical SMILES for 6-[(2S)-2-phenylpropoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide is C[C@H](COc1ccc(C(=O)Nc2nnc(-c3ccncc3)s2)cn1)c1ccccc1.
What is the InChIKey of 6-[(2S)-2-phenylpropoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide?
The InChIKey is LLLMKYCZGWMLLU-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H19N5O2S/c1-15(16-5-3-2-4-6-16)14-29-19-8-7-18(13-24-19)20(28)25-22-27-26-21(30-22)17-9-11-23-12-10-17/h2-13,15H,14H2,1H3,(H,25,27,28)/t15-/m1/s1.
What are the key properties of 6-[(2S)-2-phenylpropoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide?
6-[(2S)-2-phenylpropoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide has a molecular weight of 417.49 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-2-phenylpropoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide is sourced from PubChem (CID 121407642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).