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

C29H23FN8O2S — CID 155136256

IUPAC(3S)-3-[[5-[5-(2-cyclopropylpyrimidin-5-yl)-2-ethyl-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(C3CC3)nc2)s1
InChIInChI=1S/C29H23FN8O2S/c1-2-20-33-23(24(41-20)17-13-31-25(32-14-17)16-11-12-16)28-37-38-29(40-28)36-26-27(39)35-22-18(9-6-10-19(22)30)21(34-26)15-7-4-3-5-8-15/h3-10,13-14,16,26H,2,11-12H2,1H3,(H,35,39)(H,36,38)/t26-/m1/s1
InChIKeyFIEYYCUOCNOHCB-AREMUKBSSA-N
MW566.62 g/mol
LogP5.46
Rot. Bonds7

About (3S)-3-[[5-[5-(2-cyclopropylpyrimidin-5-yl)-2-ethyl-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-[5-(2-cyclopropylpyrimidin-5-yl)-2-ethyl-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 155136256) has the molecular formula C29H23FN8O2S and a molecular weight of 566.62 g/mol. Its IUPAC name is (3S)-3-[[5-[5-(2-cyclopropylpyrimidin-5-yl)-2-ethyl-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-[5-(2-cyclopropylpyrimidin-5-yl)-2-ethyl-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 CID155136256
Molecular FormulaC29H23FN8O2S
Molecular Weight566.62 g/mol
Exact Mass566.16
IUPAC Name(3S)-3-[[5-[5-(2-cyclopropylpyrimidin-5-yl)-2-ethyl-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(C3CC3)nc2)s1
InChIInChI=1S/C29H23FN8O2S/c1-2-20-33-23(24(41-20)17-13-31-25(32-14-17)16-11-12-16)28-37-38-29(40-28)36-26-27(39)35-22-18(9-6-10-19(22)30)21(34-26)15-7-4-3-5-8-15/h3-10,13-14,16,26H,2,11-12H2,1H3,(H,35,39)(H,36,38)/t26-/m1/s1
InChIKeyFIEYYCUOCNOHCB-AREMUKBSSA-N
XLogP5.46
TPSA131.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.62
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3S)-3-[[5-[5-(2-cyclopropylpyrimidin-5-yl)-2-ethyl-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-[5-(2-cyclopropylpyrimidin-5-yl)-2-ethyl-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-[5-(2-cyclopropylpyrimidin-5-yl)-2-ethyl-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 155136256) is (3S)-3-[[5-[5-(2-cyclopropylpyrimidin-5-yl)-2-ethyl-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-[5-(2-cyclopropylpyrimidin-5-yl)-2-ethyl-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-[5-(2-cyclopropylpyrimidin-5-yl)-2-ethyl-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(C3CC3)nc2)s1.
What is the InChIKey of (3S)-3-[[5-[5-(2-cyclopropylpyrimidin-5-yl)-2-ethyl-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 FIEYYCUOCNOHCB-AREMUKBSSA-N. The full InChI is InChI=1S/C29H23FN8O2S/c1-2-20-33-23(24(41-20)17-13-31-25(32-14-17)16-11-12-16)28-37-38-29(40-28)36-26-27(39)35-22-18(9-6-10-19(22)30)21(34-26)15-7-4-3-5-8-15/h3-10,13-14,16,26H,2,11-12H2,1H3,(H,35,39)(H,36,38)/t26-/m1/s1.
What are the key properties of (3S)-3-[[5-[5-(2-cyclopropylpyrimidin-5-yl)-2-ethyl-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-[5-(2-cyclopropylpyrimidin-5-yl)-2-ethyl-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 566.62 g/mol, XLogP of 5.46, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-[5-(2-cyclopropylpyrimidin-5-yl)-2-ethyl-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 155136256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).