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

C30H34N6O4S — CID 121407507

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

6-[(1S)-3-(dimethylamino)-1-phenylpropoxy]-5-(oxan-4-ylmethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide (PubChem CID 121407507) has the molecular formula C30H34N6O4S and a molecular weight of 574.71 g/mol. Its IUPAC name is 6-[(1S)-3-(dimethylamino)-1-phenylpropoxy]-5-(oxan-4-ylmethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[(1S)-3-(dimethylamino)-1-phenylpropoxy]-5-(oxan-4-ylmethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
• PubChem CID: 121407507
• Molecular Formula: C30H34N6O4S
• Molecular Weight: 574.71 g/mol
• Exact Mass: 574.24
• IUPAC Name: 6-[(1S)-3-(dimethylamino)-1-phenylpropoxy]-5-(oxan-4-ylmethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
• SMILES: CN(C)CC[C@H](Oc1ncc(C(=O)Nc2nnc(-c3ccncc3)s2)cc1OCC1CCOCC1)c1ccccc1
• InChI: InChI=1S/C30H34N6O4S/c1-36(2)15-10-25(22-6-4-3-5-7-22)40-28-26(39-20-21-11-16-38-17-12-21)18-24(19-32-28)27(37)33-30-35-34-29(41-30)23-8-13-31-14-9-23/h3-9,13-14,18-19,21,25H,10-12,15-17,20H2,1-2H3,(H,33,35,37)/t25-/m0/s1
• InChIKey: VLDQXALWLKTCGI-VWLOTQADSA-N
• XLogP: 5.12
• TPSA: 111.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.71
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-3-(dimethylamino)-1-phenylpropoxy]-5-(oxan-4-ylmethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide?

The IUPAC name of 6-[(1S)-3-(dimethylamino)-1-phenylpropoxy]-5-(oxan-4-ylmethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide (CID 121407507) is 6-[(1S)-3-(dimethylamino)-1-phenylpropoxy]-5-(oxan-4-ylmethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide.

What is the SMILES notation for 6-[(1S)-3-(dimethylamino)-1-phenylpropoxy]-5-(oxan-4-ylmethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide?

The canonical SMILES for 6-[(1S)-3-(dimethylamino)-1-phenylpropoxy]-5-(oxan-4-ylmethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide is CN(C)CC[C@H](Oc1ncc(C(=O)Nc2nnc(-c3ccncc3)s2)cc1OCC1CCOCC1)c1ccccc1.

What is the InChIKey of 6-[(1S)-3-(dimethylamino)-1-phenylpropoxy]-5-(oxan-4-ylmethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide?

The InChIKey is VLDQXALWLKTCGI-VWLOTQADSA-N. The full InChI is InChI=1S/C30H34N6O4S/c1-36(2)15-10-25(22-6-4-3-5-7-22)40-28-26(39-20-21-11-16-38-17-12-21)18-24(19-32-28)27(37)33-30-35-34-29(41-30)23-8-13-31-14-9-23/h3-9,13-14,18-19,21,25H,10-12,15-17,20H2,1-2H3,(H,33,35,37)/t25-/m0/s1.

What are the key properties of 6-[(1S)-3-(dimethylamino)-1-phenylpropoxy]-5-(oxan-4-ylmethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide?

6-[(1S)-3-(dimethylamino)-1-phenylpropoxy]-5-(oxan-4-ylmethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide has a molecular weight of 574.71 g/mol, XLogP of 5.12, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1S)-3-(dimethylamino)-1-phenylpropoxy]-5-(oxan-4-ylmethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide is sourced from PubChem (CID 121407507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).