2-[4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepan-1-yl]-4,6-difluoro-1,3-benzothiazole

C18H18F3N5S — CID 155799244

IUPAC2-[4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepan-1-yl]-4,6-difluoro-1,3-benzothiazole
SMILESCCc1ncnc(N2CCCN(c3nc4c(F)cc(F)cc4s3)CC2)c1F
InChIInChI=1S/C18H18F3N5S/c1-2-13-15(21)17(23-10-22-13)25-4-3-5-26(7-6-25)18-24-16-12(20)8-11(19)9-14(16)27-18/h8-10H,2-7H2,1H3
InChIKeyVSVHMRQFXGNMFI-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.78
Rot. Bonds3

About 2-[4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepan-1-yl]-4,6-difluoro-1,3-benzothiazole

2-[4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepan-1-yl]-4,6-difluoro-1,3-benzothiazole (PubChem CID 155799244) has the molecular formula C18H18F3N5S and a molecular weight of 393.44 g/mol. Its IUPAC name is 2-[4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepan-1-yl]-4,6-difluoro-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepan-1-yl]-4,6-difluoro-1,3-benzothiazole
PubChem CID155799244
Molecular FormulaC18H18F3N5S
Molecular Weight393.44 g/mol
Exact Mass393.12
IUPAC Name2-[4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepan-1-yl]-4,6-difluoro-1,3-benzothiazole
SMILESCCc1ncnc(N2CCCN(c3nc4c(F)cc(F)cc4s3)CC2)c1F
InChIInChI=1S/C18H18F3N5S/c1-2-13-15(21)17(23-10-22-13)25-4-3-5-26(7-6-25)18-24-16-12(20)8-11(19)9-14(16)27-18/h8-10H,2-7H2,1H3
InChIKeyVSVHMRQFXGNMFI-UHFFFAOYSA-N
XLogP3.78
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepan-1-yl]-4,6-difluoro-1,3-benzothiazole?
The IUPAC name of 2-[4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepan-1-yl]-4,6-difluoro-1,3-benzothiazole (CID 155799244) is 2-[4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepan-1-yl]-4,6-difluoro-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepan-1-yl]-4,6-difluoro-1,3-benzothiazole?
The canonical SMILES for 2-[4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepan-1-yl]-4,6-difluoro-1,3-benzothiazole is CCc1ncnc(N2CCCN(c3nc4c(F)cc(F)cc4s3)CC2)c1F.
What is the InChIKey of 2-[4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepan-1-yl]-4,6-difluoro-1,3-benzothiazole?
The InChIKey is VSVHMRQFXGNMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5S/c1-2-13-15(21)17(23-10-22-13)25-4-3-5-26(7-6-25)18-24-16-12(20)8-11(19)9-14(16)27-18/h8-10H,2-7H2,1H3.
What are the key properties of 2-[4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepan-1-yl]-4,6-difluoro-1,3-benzothiazole?
2-[4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepan-1-yl]-4,6-difluoro-1,3-benzothiazole has a molecular weight of 393.44 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepan-1-yl]-4,6-difluoro-1,3-benzothiazole is sourced from PubChem (CID 155799244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).