3-methoxy-N-[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-4-[(1S)-1-pyridin-3-ylethoxy]benzamide

C23H21N5O3S — CID 121407622

IUPAC3-methoxy-N-[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-4-[(1S)-1-pyridin-3-ylethoxy]benzamide
SMILESCOc1cc(C(=O)Nc2nnc(-c3ccnc(C)c3)s2)ccc1O[C@@H](C)c1cccnc1
InChIInChI=1S/C23H21N5O3S/c1-14-11-17(8-10-25-14)22-27-28-23(32-22)26-21(29)16-6-7-19(20(12-16)30-3)31-15(2)18-5-4-9-24-13-18/h4-13,15H,1-3H3,(H,26,28,29)/t15-/m0/s1
InChIKeyWJTGSHRZZUFXJQ-HNNXBMFYSA-N
MW447.52 g/mol
LogP4.70
Rot. Bonds7

About 3-methoxy-N-[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-4-[(1S)-1-pyridin-3-ylethoxy]benzamide

3-methoxy-N-[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-4-[(1S)-1-pyridin-3-ylethoxy]benzamide (PubChem CID 121407622) has the molecular formula C23H21N5O3S and a molecular weight of 447.52 g/mol. Its IUPAC name is 3-methoxy-N-[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-4-[(1S)-1-pyridin-3-ylethoxy]benzamide.

Molecular Properties

Compound Name3-methoxy-N-[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-4-[(1S)-1-pyridin-3-ylethoxy]benzamide
PubChem CID121407622
Molecular FormulaC23H21N5O3S
Molecular Weight447.52 g/mol
Exact Mass447.14
IUPAC Name3-methoxy-N-[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-4-[(1S)-1-pyridin-3-ylethoxy]benzamide
SMILESCOc1cc(C(=O)Nc2nnc(-c3ccnc(C)c3)s2)ccc1O[C@@H](C)c1cccnc1
InChIInChI=1S/C23H21N5O3S/c1-14-11-17(8-10-25-14)22-27-28-23(32-22)26-21(29)16-6-7-19(20(12-16)30-3)31-15(2)18-5-4-9-24-13-18/h4-13,15H,1-3H3,(H,26,28,29)/t15-/m0/s1
InChIKeyWJTGSHRZZUFXJQ-HNNXBMFYSA-N
XLogP4.70
TPSA99.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-methoxy-N-[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-4-[(1S)-1-phenylethoxy]benzamide
CID 121407489
3-methoxy-4-[(1S)-1-pyridin-3-ylethoxy]-N-(5-pyrimidin-4-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 121407660
1-[3-methoxy-4-[(1R)-1-pyridin-3-ylethoxy]phenyl]-2-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)ethanone
CID 160931970
4-[3-(dimethylamino)-1-phenylpropoxy]-3-methoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 121407591
5-methyl-6-[(1S)-1-phenylethoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
CID 121407627
N-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-3,4-dimethylbenzamide
CID 2047594
3-methoxy-4-(2-morpholin-4-yl-1-phenylethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 121407492
5-(methylamino)-6-(1-phenylethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
CID 121407459
6-[2-(dimethylamino)-1-phenylethoxy]-5-methoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
CID 121407621
5-(4-methylpiperazin-1-yl)-6-(1-phenylethoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
CID 121407656
3-methyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 1080950
3-methoxy-N-(4-methyl-1,3-thiazol-2-yl)-4-propan-2-yloxybenzamide
CID 46674292

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-4-[(1S)-1-pyridin-3-ylethoxy]benzamide?
The IUPAC name of 3-methoxy-N-[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-4-[(1S)-1-pyridin-3-ylethoxy]benzamide (CID 121407622) is 3-methoxy-N-[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-4-[(1S)-1-pyridin-3-ylethoxy]benzamide.
What is the SMILES notation for 3-methoxy-N-[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-4-[(1S)-1-pyridin-3-ylethoxy]benzamide?
The canonical SMILES for 3-methoxy-N-[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-4-[(1S)-1-pyridin-3-ylethoxy]benzamide is COc1cc(C(=O)Nc2nnc(-c3ccnc(C)c3)s2)ccc1O[C@@H](C)c1cccnc1.
What is the InChIKey of 3-methoxy-N-[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-4-[(1S)-1-pyridin-3-ylethoxy]benzamide?
The InChIKey is WJTGSHRZZUFXJQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H21N5O3S/c1-14-11-17(8-10-25-14)22-27-28-23(32-22)26-21(29)16-6-7-19(20(12-16)30-3)31-15(2)18-5-4-9-24-13-18/h4-13,15H,1-3H3,(H,26,28,29)/t15-/m0/s1.
What are the key properties of 3-methoxy-N-[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-4-[(1S)-1-pyridin-3-ylethoxy]benzamide?
3-methoxy-N-[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-4-[(1S)-1-pyridin-3-ylethoxy]benzamide has a molecular weight of 447.52 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]-4-[(1S)-1-pyridin-3-ylethoxy]benzamide is sourced from PubChem (CID 121407622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).