4-[(1R)-2-(dimethylamino)-1-phenylethoxy]-N-[5-(3-fluoro-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide

C25H24FN5O3S — CID 121407632

IUPAC4-[(1R)-2-(dimethylamino)-1-phenylethoxy]-N-[5-(3-fluoro-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide
SMILESCOc1cc(C(=O)Nc2nnc(-c3ccncc3F)s2)ccc1O[C@@H](CN(C)C)c1ccccc1
InChIInChI=1S/C25H24FN5O3S/c1-31(2)15-22(16-7-5-4-6-8-16)34-20-10-9-17(13-21(20)33-3)23(32)28-25-30-29-24(35-25)18-11-12-27-14-19(18)26/h4-14,22H,15H2,1-3H3,(H,28,30,32)/t22-/m0/s1
InChIKeyRFQGNKAGQYIMKJ-QFIPXVFZSA-N
MW493.56 g/mol
LogP4.68
Rot. Bonds9

About 4-[(1R)-2-(dimethylamino)-1-phenylethoxy]-N-[5-(3-fluoro-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide

4-[(1R)-2-(dimethylamino)-1-phenylethoxy]-N-[5-(3-fluoro-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide (PubChem CID 121407632) has the molecular formula C25H24FN5O3S and a molecular weight of 493.56 g/mol. Its IUPAC name is 4-[(1R)-2-(dimethylamino)-1-phenylethoxy]-N-[5-(3-fluoro-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide.

Molecular Properties

Compound Name4-[(1R)-2-(dimethylamino)-1-phenylethoxy]-N-[5-(3-fluoro-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide
PubChem CID121407632
Molecular FormulaC25H24FN5O3S
Molecular Weight493.56 g/mol
Exact Mass493.16
IUPAC Name4-[(1R)-2-(dimethylamino)-1-phenylethoxy]-N-[5-(3-fluoro-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide
SMILESCOc1cc(C(=O)Nc2nnc(-c3ccncc3F)s2)ccc1O[C@@H](CN(C)C)c1ccccc1
InChIInChI=1S/C25H24FN5O3S/c1-31(2)15-22(16-7-5-4-6-8-16)34-20-10-9-17(13-21(20)33-3)23(32)28-25-30-29-24(35-25)18-11-12-27-14-19(18)26/h4-14,22H,15H2,1-3H3,(H,28,30,32)/t22-/m0/s1
InChIKeyRFQGNKAGQYIMKJ-QFIPXVFZSA-N
XLogP4.68
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-2-(dimethylamino)-1-phenylethoxy]-N-[5-(3-fluoro-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide?
The IUPAC name of 4-[(1R)-2-(dimethylamino)-1-phenylethoxy]-N-[5-(3-fluoro-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide (CID 121407632) is 4-[(1R)-2-(dimethylamino)-1-phenylethoxy]-N-[5-(3-fluoro-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide.
What is the SMILES notation for 4-[(1R)-2-(dimethylamino)-1-phenylethoxy]-N-[5-(3-fluoro-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide?
The canonical SMILES for 4-[(1R)-2-(dimethylamino)-1-phenylethoxy]-N-[5-(3-fluoro-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide is COc1cc(C(=O)Nc2nnc(-c3ccncc3F)s2)ccc1O[C@@H](CN(C)C)c1ccccc1.
What is the InChIKey of 4-[(1R)-2-(dimethylamino)-1-phenylethoxy]-N-[5-(3-fluoro-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide?
The InChIKey is RFQGNKAGQYIMKJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H24FN5O3S/c1-31(2)15-22(16-7-5-4-6-8-16)34-20-10-9-17(13-21(20)33-3)23(32)28-25-30-29-24(35-25)18-11-12-27-14-19(18)26/h4-14,22H,15H2,1-3H3,(H,28,30,32)/t22-/m0/s1.
What are the key properties of 4-[(1R)-2-(dimethylamino)-1-phenylethoxy]-N-[5-(3-fluoro-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide?
4-[(1R)-2-(dimethylamino)-1-phenylethoxy]-N-[5-(3-fluoro-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide has a molecular weight of 493.56 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-2-(dimethylamino)-1-phenylethoxy]-N-[5-(3-fluoro-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide is sourced from PubChem (CID 121407632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).