3-methoxy-4-[(2S)-1-phenylpropan-2-yl]oxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide

C24H22N4O3S — CID 121407775

IUPAC3-methoxy-4-[(2S)-1-phenylpropan-2-yl]oxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCOc1cc(C(=O)Nc2nnc(-c3ccncc3)s2)ccc1O[C@@H](C)Cc1ccccc1
InChIInChI=1S/C24H22N4O3S/c1-16(14-17-6-4-3-5-7-17)31-20-9-8-19(15-21(20)30-2)22(29)26-24-28-27-23(32-24)18-10-12-25-13-11-18/h3-13,15-16H,14H2,1-2H3,(H,26,28,29)/t16-/m0/s1
InChIKeyIUVZGXBTYCABIP-INIZCTEOSA-N
MW446.53 g/mol
LogP4.87
Rot. Bonds8

About 3-methoxy-4-[(2S)-1-phenylpropan-2-yl]oxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide

3-methoxy-4-[(2S)-1-phenylpropan-2-yl]oxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 121407775) has the molecular formula C24H22N4O3S and a molecular weight of 446.53 g/mol. Its IUPAC name is 3-methoxy-4-[(2S)-1-phenylpropan-2-yl]oxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-methoxy-4-[(2S)-1-phenylpropan-2-yl]oxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID121407775
Molecular FormulaC24H22N4O3S
Molecular Weight446.53 g/mol
Exact Mass446.14
IUPAC Name3-methoxy-4-[(2S)-1-phenylpropan-2-yl]oxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCOc1cc(C(=O)Nc2nnc(-c3ccncc3)s2)ccc1O[C@@H](C)Cc1ccccc1
InChIInChI=1S/C24H22N4O3S/c1-16(14-17-6-4-3-5-7-17)31-20-9-8-19(15-21(20)30-2)22(29)26-24-28-27-23(32-24)18-10-12-25-13-11-18/h3-13,15-16H,14H2,1-2H3,(H,26,28,29)/t16-/m0/s1
InChIKeyIUVZGXBTYCABIP-INIZCTEOSA-N
XLogP4.87
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[(2S)-1-phenylpropan-2-yl]oxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 3-methoxy-4-[(2S)-1-phenylpropan-2-yl]oxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide (CID 121407775) is 3-methoxy-4-[(2S)-1-phenylpropan-2-yl]oxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 3-methoxy-4-[(2S)-1-phenylpropan-2-yl]oxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 3-methoxy-4-[(2S)-1-phenylpropan-2-yl]oxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide is COc1cc(C(=O)Nc2nnc(-c3ccncc3)s2)ccc1O[C@@H](C)Cc1ccccc1.
What is the InChIKey of 3-methoxy-4-[(2S)-1-phenylpropan-2-yl]oxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is IUVZGXBTYCABIP-INIZCTEOSA-N. The full InChI is InChI=1S/C24H22N4O3S/c1-16(14-17-6-4-3-5-7-17)31-20-9-8-19(15-21(20)30-2)22(29)26-24-28-27-23(32-24)18-10-12-25-13-11-18/h3-13,15-16H,14H2,1-2H3,(H,26,28,29)/t16-/m0/s1.
What are the key properties of 3-methoxy-4-[(2S)-1-phenylpropan-2-yl]oxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide?
3-methoxy-4-[(2S)-1-phenylpropan-2-yl]oxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 446.53 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[(2S)-1-phenylpropan-2-yl]oxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 121407775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).