3-methoxy-4-[(1S)-1-phenylethoxy]-N-(5-pyrimidin-4-yl-1,3,4-thiadiazol-2-yl)benzamide

C22H19N5O3S — CID 121407684

IUPAC3-methoxy-4-[(1S)-1-phenylethoxy]-N-(5-pyrimidin-4-yl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCOc1cc(C(=O)Nc2nnc(-c3ccncn3)s2)ccc1O[C@@H](C)c1ccccc1
InChIInChI=1S/C22H19N5O3S/c1-14(15-6-4-3-5-7-15)30-18-9-8-16(12-19(18)29-2)20(28)25-22-27-26-21(31-22)17-10-11-23-13-24-17/h3-14H,1-2H3,(H,25,27,28)/t14-/m0/s1
InChIKeyIRRRDRSSGHQOKK-AWEZNQCLSA-N
MW433.49 g/mol
LogP4.40
Rot. Bonds7

About 3-methoxy-4-[(1S)-1-phenylethoxy]-N-(5-pyrimidin-4-yl-1,3,4-thiadiazol-2-yl)benzamide

3-methoxy-4-[(1S)-1-phenylethoxy]-N-(5-pyrimidin-4-yl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 121407684) has the molecular formula C22H19N5O3S and a molecular weight of 433.49 g/mol. Its IUPAC name is 3-methoxy-4-[(1S)-1-phenylethoxy]-N-(5-pyrimidin-4-yl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-methoxy-4-[(1S)-1-phenylethoxy]-N-(5-pyrimidin-4-yl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID121407684
Molecular FormulaC22H19N5O3S
Molecular Weight433.49 g/mol
Exact Mass433.12
IUPAC Name3-methoxy-4-[(1S)-1-phenylethoxy]-N-(5-pyrimidin-4-yl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCOc1cc(C(=O)Nc2nnc(-c3ccncn3)s2)ccc1O[C@@H](C)c1ccccc1
InChIInChI=1S/C22H19N5O3S/c1-14(15-6-4-3-5-7-15)30-18-9-8-16(12-19(18)29-2)20(28)25-22-27-26-21(31-22)17-10-11-23-13-24-17/h3-14H,1-2H3,(H,25,27,28)/t14-/m0/s1
InChIKeyIRRRDRSSGHQOKK-AWEZNQCLSA-N
XLogP4.40
TPSA99.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[(1S)-1-phenylethoxy]-N-(5-pyrimidin-4-yl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 3-methoxy-4-[(1S)-1-phenylethoxy]-N-(5-pyrimidin-4-yl-1,3,4-thiadiazol-2-yl)benzamide (CID 121407684) is 3-methoxy-4-[(1S)-1-phenylethoxy]-N-(5-pyrimidin-4-yl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 3-methoxy-4-[(1S)-1-phenylethoxy]-N-(5-pyrimidin-4-yl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 3-methoxy-4-[(1S)-1-phenylethoxy]-N-(5-pyrimidin-4-yl-1,3,4-thiadiazol-2-yl)benzamide is COc1cc(C(=O)Nc2nnc(-c3ccncn3)s2)ccc1O[C@@H](C)c1ccccc1.
What is the InChIKey of 3-methoxy-4-[(1S)-1-phenylethoxy]-N-(5-pyrimidin-4-yl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is IRRRDRSSGHQOKK-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H19N5O3S/c1-14(15-6-4-3-5-7-15)30-18-9-8-16(12-19(18)29-2)20(28)25-22-27-26-21(31-22)17-10-11-23-13-24-17/h3-14H,1-2H3,(H,25,27,28)/t14-/m0/s1.
What are the key properties of 3-methoxy-4-[(1S)-1-phenylethoxy]-N-(5-pyrimidin-4-yl-1,3,4-thiadiazol-2-yl)benzamide?
3-methoxy-4-[(1S)-1-phenylethoxy]-N-(5-pyrimidin-4-yl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 433.49 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[(1S)-1-phenylethoxy]-N-(5-pyrimidin-4-yl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 121407684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).