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

C30H22F4N8O2S — CID 155136259

IUPAC(3S)-3-[[5-[5-(2-ethylpyrimidin-5-yl)-2-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCCc1ncc(-c2sc(C3(C(F)(F)F)CC3)nc2-c2nnc(N[C@H]3N=C(c4ccccc4)c4cccc(F)c4NC3=O)o2)cn1
InChIInChI=1S/C30H22F4N8O2S/c1-2-19-35-13-16(14-36-19)23-22(39-27(45-23)29(11-12-29)30(32,33)34)26-41-42-28(44-26)40-24-25(43)38-21-17(9-6-10-18(21)31)20(37-24)15-7-4-3-5-8-15/h3-10,13-14,24H,2,11-12H2,1H3,(H,38,43)(H,40,42)/t24-/m1/s1
InChIKeyCYCOWBRYMUTZRI-XMMPIXPASA-N
MW634.62 g/mol
LogP6.17
Rot. Bonds7

About (3S)-3-[[5-[5-(2-ethylpyrimidin-5-yl)-2-[1-(trifluoromethyl)cyclopropyl]-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-ethylpyrimidin-5-yl)-2-[1-(trifluoromethyl)cyclopropyl]-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 155136259) has the molecular formula C30H22F4N8O2S and a molecular weight of 634.62 g/mol. Its IUPAC name is (3S)-3-[[5-[5-(2-ethylpyrimidin-5-yl)-2-[1-(trifluoromethyl)cyclopropyl]-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-ethylpyrimidin-5-yl)-2-[1-(trifluoromethyl)cyclopropyl]-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 CID155136259
Molecular FormulaC30H22F4N8O2S
Molecular Weight634.62 g/mol
Exact Mass634.15
IUPAC Name(3S)-3-[[5-[5-(2-ethylpyrimidin-5-yl)-2-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCCc1ncc(-c2sc(C3(C(F)(F)F)CC3)nc2-c2nnc(N[C@H]3N=C(c4ccccc4)c4cccc(F)c4NC3=O)o2)cn1
InChIInChI=1S/C30H22F4N8O2S/c1-2-19-35-13-16(14-36-19)23-22(39-27(45-23)29(11-12-29)30(32,33)34)26-41-42-28(44-26)40-24-25(43)38-21-17(9-6-10-18(21)31)20(37-24)15-7-4-3-5-8-15/h3-10,13-14,24H,2,11-12H2,1H3,(H,38,43)(H,40,42)/t24-/m1/s1
InChIKeyCYCOWBRYMUTZRI-XMMPIXPASA-N
XLogP6.17
TPSA131.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.62
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3S)-3-[[5-[5-(2-ethylpyrimidin-5-yl)-2-[1-(trifluoromethyl)cyclopropyl]-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-[5-(2-ethylpyrimidin-5-yl)-2-[1-(trifluoromethyl)cyclopropyl]-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-ethylpyrimidin-5-yl)-2-[1-(trifluoromethyl)cyclopropyl]-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 155136259) is (3S)-3-[[5-[5-(2-ethylpyrimidin-5-yl)-2-[1-(trifluoromethyl)cyclopropyl]-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-ethylpyrimidin-5-yl)-2-[1-(trifluoromethyl)cyclopropyl]-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-ethylpyrimidin-5-yl)-2-[1-(trifluoromethyl)cyclopropyl]-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 CCc1ncc(-c2sc(C3(C(F)(F)F)CC3)nc2-c2nnc(N[C@H]3N=C(c4ccccc4)c4cccc(F)c4NC3=O)o2)cn1.
What is the InChIKey of (3S)-3-[[5-[5-(2-ethylpyrimidin-5-yl)-2-[1-(trifluoromethyl)cyclopropyl]-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 CYCOWBRYMUTZRI-XMMPIXPASA-N. The full InChI is InChI=1S/C30H22F4N8O2S/c1-2-19-35-13-16(14-36-19)23-22(39-27(45-23)29(11-12-29)30(32,33)34)26-41-42-28(44-26)40-24-25(43)38-21-17(9-6-10-18(21)31)20(37-24)15-7-4-3-5-8-15/h3-10,13-14,24H,2,11-12H2,1H3,(H,38,43)(H,40,42)/t24-/m1/s1.
What are the key properties of (3S)-3-[[5-[5-(2-ethylpyrimidin-5-yl)-2-[1-(trifluoromethyl)cyclopropyl]-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-ethylpyrimidin-5-yl)-2-[1-(trifluoromethyl)cyclopropyl]-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 634.62 g/mol, XLogP of 6.17, 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-ethylpyrimidin-5-yl)-2-[1-(trifluoromethyl)cyclopropyl]-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 155136259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).