2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1-(5-methyl-1,2,4-thiadiazol-3-yl)ethanone

C30H25N5O2S — CID 147484435

IUPAC2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1-(5-methyl-1,2,4-thiadiazol-3-yl)ethanone
SMILESCc1nc(C(=O)Cc2ccc(C(=O)Cc3ccc(C)c(Cc4nccc(-c5cccnc5)n4)c3)cc2)ns1
InChIInChI=1S/C30H25N5O2S/c1-19-5-6-22(14-25(19)17-29-32-13-11-26(34-29)24-4-3-12-31-18-24)16-27(36)23-9-7-21(8-10-23)15-28(37)30-33-20(2)38-35-30/h3-14,18H,15-17H2,1-2H3
InChIKeyFEHJMOJFDLQNHX-UHFFFAOYSA-N
MW519.63 g/mol
LogP5.45
Rot. Bonds9

About 2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1-(5-methyl-1,2,4-thiadiazol-3-yl)ethanone

2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1-(5-methyl-1,2,4-thiadiazol-3-yl)ethanone (PubChem CID 147484435) has the molecular formula C30H25N5O2S and a molecular weight of 519.63 g/mol. Its IUPAC name is 2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1-(5-methyl-1,2,4-thiadiazol-3-yl)ethanone.

Molecular Properties

Compound Name2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1-(5-methyl-1,2,4-thiadiazol-3-yl)ethanone
PubChem CID147484435
Molecular FormulaC30H25N5O2S
Molecular Weight519.63 g/mol
Exact Mass519.17
IUPAC Name2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1-(5-methyl-1,2,4-thiadiazol-3-yl)ethanone
SMILESCc1nc(C(=O)Cc2ccc(C(=O)Cc3ccc(C)c(Cc4nccc(-c5cccnc5)n4)c3)cc2)ns1
InChIInChI=1S/C30H25N5O2S/c1-19-5-6-22(14-25(19)17-29-32-13-11-26(34-29)24-4-3-12-31-18-24)16-27(36)23-9-7-21(8-10-23)15-28(37)30-33-20(2)38-35-30/h3-14,18H,15-17H2,1-2H3
InChIKeyFEHJMOJFDLQNHX-UHFFFAOYSA-N
XLogP5.45
TPSA98.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.63
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1-(5-methyl-1,2,4-thiadiazol-3-yl)ethanone?
The IUPAC name of 2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1-(5-methyl-1,2,4-thiadiazol-3-yl)ethanone (CID 147484435) is 2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1-(5-methyl-1,2,4-thiadiazol-3-yl)ethanone.
What is the SMILES notation for 2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1-(5-methyl-1,2,4-thiadiazol-3-yl)ethanone?
The canonical SMILES for 2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1-(5-methyl-1,2,4-thiadiazol-3-yl)ethanone is Cc1nc(C(=O)Cc2ccc(C(=O)Cc3ccc(C)c(Cc4nccc(-c5cccnc5)n4)c3)cc2)ns1.
What is the InChIKey of 2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1-(5-methyl-1,2,4-thiadiazol-3-yl)ethanone?
The InChIKey is FEHJMOJFDLQNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N5O2S/c1-19-5-6-22(14-25(19)17-29-32-13-11-26(34-29)24-4-3-12-31-18-24)16-27(36)23-9-7-21(8-10-23)15-28(37)30-33-20(2)38-35-30/h3-14,18H,15-17H2,1-2H3.
What are the key properties of 2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1-(5-methyl-1,2,4-thiadiazol-3-yl)ethanone?
2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1-(5-methyl-1,2,4-thiadiazol-3-yl)ethanone has a molecular weight of 519.63 g/mol, XLogP of 5.45, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1-(5-methyl-1,2,4-thiadiazol-3-yl)ethanone is sourced from PubChem (CID 147484435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).