(3S)-3-[[5-[2-ethyl-5-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

C27H21FN8O2S — CID 155136253

IUPAC(3S)-3-[[5-[2-ethyl-5-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCCc1nc(-c2nnc(N[C@H]3N=C(c4ccccc4)c4cccc(F)c4NC3=O)o2)c(-c2cnc(C)nc2)s1
InChIInChI=1S/C27H21FN8O2S/c1-3-19-31-22(23(39-19)16-12-29-14(2)30-13-16)26-35-36-27(38-26)34-24-25(37)33-21-17(10-7-11-18(21)28)20(32-24)15-8-5-4-6-9-15/h4-13,24H,3H2,1-2H3,(H,33,37)(H,34,36)/t24-/m1/s1
InChIKeyRGFKREIHTDDIMJ-XMMPIXPASA-N
MW540.58 g/mol
LogP4.89
Rot. Bonds6

About (3S)-3-[[5-[2-ethyl-5-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

(3S)-3-[[5-[2-ethyl-5-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 155136253) has the molecular formula C27H21FN8O2S and a molecular weight of 540.58 g/mol. Its IUPAC name is (3S)-3-[[5-[2-ethyl-5-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(3S)-3-[[5-[2-ethyl-5-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID155136253
Molecular FormulaC27H21FN8O2S
Molecular Weight540.58 g/mol
Exact Mass540.15
IUPAC Name(3S)-3-[[5-[2-ethyl-5-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCCc1nc(-c2nnc(N[C@H]3N=C(c4ccccc4)c4cccc(F)c4NC3=O)o2)c(-c2cnc(C)nc2)s1
InChIInChI=1S/C27H21FN8O2S/c1-3-19-31-22(23(39-19)16-12-29-14(2)30-13-16)26-35-36-27(38-26)34-24-25(37)33-21-17(10-7-11-18(21)28)20(32-24)15-8-5-4-6-9-15/h4-13,24H,3H2,1-2H3,(H,33,37)(H,34,36)/t24-/m1/s1
InChIKeyRGFKREIHTDDIMJ-XMMPIXPASA-N
XLogP4.89
TPSA131.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.58
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3S)-3-[[5-[2-ethyl-5-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-[2-ethyl-5-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of (3S)-3-[[5-[2-ethyl-5-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 155136253) is (3S)-3-[[5-[2-ethyl-5-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for (3S)-3-[[5-[2-ethyl-5-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for (3S)-3-[[5-[2-ethyl-5-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is CCc1nc(-c2nnc(N[C@H]3N=C(c4ccccc4)c4cccc(F)c4NC3=O)o2)c(-c2cnc(C)nc2)s1.
What is the InChIKey of (3S)-3-[[5-[2-ethyl-5-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is RGFKREIHTDDIMJ-XMMPIXPASA-N. The full InChI is InChI=1S/C27H21FN8O2S/c1-3-19-31-22(23(39-19)16-12-29-14(2)30-13-16)26-35-36-27(38-26)34-24-25(37)33-21-17(10-7-11-18(21)28)20(32-24)15-8-5-4-6-9-15/h4-13,24H,3H2,1-2H3,(H,33,37)(H,34,36)/t24-/m1/s1.
What are the key properties of (3S)-3-[[5-[2-ethyl-5-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
(3S)-3-[[5-[2-ethyl-5-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 540.58 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-[2-ethyl-5-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 155136253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).