N-[3-(3,4-difluorophenyl)-1,2,4-thiadiazol-5-yl]-4-(pyrimidin-4-ylamino)benzamide

C19H12F2N6OS — CID 11618419

IUPACN-[3-(3,4-difluorophenyl)-1,2,4-thiadiazol-5-yl]-4-(pyrimidin-4-ylamino)benzamide
SMILESO=C(Nc1nc(-c2ccc(F)c(F)c2)ns1)c1ccc(Nc2ccncn2)cc1
InChIInChI=1S/C19H12F2N6OS/c20-14-6-3-12(9-15(14)21)17-25-19(29-27-17)26-18(28)11-1-4-13(5-2-11)24-16-7-8-22-10-23-16/h1-10H,(H,22,23,24)(H,25,26,27,28)
InChIKeyQSEQTQKRPGEQTF-UHFFFAOYSA-N
MW410.41 g/mol
LogP4.27
Rot. Bonds5

About N-[3-(3,4-difluorophenyl)-1,2,4-thiadiazol-5-yl]-4-(pyrimidin-4-ylamino)benzamide

N-[3-(3,4-difluorophenyl)-1,2,4-thiadiazol-5-yl]-4-(pyrimidin-4-ylamino)benzamide (PubChem CID 11618419) has the molecular formula C19H12F2N6OS and a molecular weight of 410.41 g/mol. Its IUPAC name is N-[3-(3,4-difluorophenyl)-1,2,4-thiadiazol-5-yl]-4-(pyrimidin-4-ylamino)benzamide.

Molecular Properties

Compound NameN-[3-(3,4-difluorophenyl)-1,2,4-thiadiazol-5-yl]-4-(pyrimidin-4-ylamino)benzamide
PubChem CID11618419
Molecular FormulaC19H12F2N6OS
Molecular Weight410.41 g/mol
Exact Mass410.08
IUPAC NameN-[3-(3,4-difluorophenyl)-1,2,4-thiadiazol-5-yl]-4-(pyrimidin-4-ylamino)benzamide
SMILESO=C(Nc1nc(-c2ccc(F)c(F)c2)ns1)c1ccc(Nc2ccncn2)cc1
InChIInChI=1S/C19H12F2N6OS/c20-14-6-3-12(9-15(14)21)17-25-19(29-27-17)26-18(28)11-1-4-13(5-2-11)24-16-7-8-22-10-23-16/h1-10H,(H,22,23,24)(H,25,26,27,28)
InChIKeyQSEQTQKRPGEQTF-UHFFFAOYSA-N
XLogP4.27
TPSA92.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-difluorophenyl)-1,2,4-thiadiazol-5-yl]-4-(pyrimidin-4-ylamino)benzamide?
The IUPAC name of N-[3-(3,4-difluorophenyl)-1,2,4-thiadiazol-5-yl]-4-(pyrimidin-4-ylamino)benzamide (CID 11618419) is N-[3-(3,4-difluorophenyl)-1,2,4-thiadiazol-5-yl]-4-(pyrimidin-4-ylamino)benzamide.
What is the SMILES notation for N-[3-(3,4-difluorophenyl)-1,2,4-thiadiazol-5-yl]-4-(pyrimidin-4-ylamino)benzamide?
The canonical SMILES for N-[3-(3,4-difluorophenyl)-1,2,4-thiadiazol-5-yl]-4-(pyrimidin-4-ylamino)benzamide is O=C(Nc1nc(-c2ccc(F)c(F)c2)ns1)c1ccc(Nc2ccncn2)cc1.
What is the InChIKey of N-[3-(3,4-difluorophenyl)-1,2,4-thiadiazol-5-yl]-4-(pyrimidin-4-ylamino)benzamide?
The InChIKey is QSEQTQKRPGEQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F2N6OS/c20-14-6-3-12(9-15(14)21)17-25-19(29-27-17)26-18(28)11-1-4-13(5-2-11)24-16-7-8-22-10-23-16/h1-10H,(H,22,23,24)(H,25,26,27,28).
What are the key properties of N-[3-(3,4-difluorophenyl)-1,2,4-thiadiazol-5-yl]-4-(pyrimidin-4-ylamino)benzamide?
N-[3-(3,4-difluorophenyl)-1,2,4-thiadiazol-5-yl]-4-(pyrimidin-4-ylamino)benzamide has a molecular weight of 410.41 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-difluorophenyl)-1,2,4-thiadiazol-5-yl]-4-(pyrimidin-4-ylamino)benzamide is sourced from PubChem (CID 11618419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).