(3S)-3-[[5-[5-[[(3R)-2-oxopyrrolidin-3-yl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

C25H19F3N8O3S — CID 134461699

IUPAC(3S)-3-[[5-[5-[[(3R)-2-oxopyrrolidin-3-yl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2nc(C(F)(F)F)sc2N[C@@H]2CCNC2=O)o1
InChIInChI=1S/C25H19F3N8O3S/c26-25(27,28)23-33-17(22(40-23)31-15-10-11-29-19(15)37)21-35-36-24(39-21)34-18-20(38)30-14-9-5-4-8-13(14)16(32-18)12-6-2-1-3-7-12/h1-9,15,18,31H,10-11H2,(H,29,37)(H,30,38)(H,34,36)/t15-,18-/m1/s1
InChIKeyBDZPVGRHNSGESN-CRAIPNDOSA-N
MW568.54 g/mol
LogP3.74
Rot. Bonds6

About (3S)-3-[[5-[5-[[(3R)-2-oxopyrrolidin-3-yl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

(3S)-3-[[5-[5-[[(3R)-2-oxopyrrolidin-3-yl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 134461699) has the molecular formula C25H19F3N8O3S and a molecular weight of 568.54 g/mol. Its IUPAC name is (3S)-3-[[5-[5-[[(3R)-2-oxopyrrolidin-3-yl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(3S)-3-[[5-[5-[[(3R)-2-oxopyrrolidin-3-yl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID134461699
Molecular FormulaC25H19F3N8O3S
Molecular Weight568.54 g/mol
Exact Mass568.13
IUPAC Name(3S)-3-[[5-[5-[[(3R)-2-oxopyrrolidin-3-yl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2nc(C(F)(F)F)sc2N[C@@H]2CCNC2=O)o1
InChIInChI=1S/C25H19F3N8O3S/c26-25(27,28)23-33-17(22(40-23)31-15-10-11-29-19(15)37)21-35-36-24(39-21)34-18-20(38)30-14-9-5-4-8-13(14)16(32-18)12-6-2-1-3-7-12/h1-9,15,18,31H,10-11H2,(H,29,37)(H,30,38)(H,34,36)/t15-,18-/m1/s1
InChIKeyBDZPVGRHNSGESN-CRAIPNDOSA-N
XLogP3.74
TPSA146.43 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.54
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (3S)-3-[[5-[5-[[(3R)-2-oxopyrrolidin-3-yl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-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-[[(3R)-2-oxopyrrolidin-3-yl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of (3S)-3-[[5-[5-[[(3R)-2-oxopyrrolidin-3-yl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 134461699) is (3S)-3-[[5-[5-[[(3R)-2-oxopyrrolidin-3-yl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for (3S)-3-[[5-[5-[[(3R)-2-oxopyrrolidin-3-yl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for (3S)-3-[[5-[5-[[(3R)-2-oxopyrrolidin-3-yl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is O=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2nc(C(F)(F)F)sc2N[C@@H]2CCNC2=O)o1.
What is the InChIKey of (3S)-3-[[5-[5-[[(3R)-2-oxopyrrolidin-3-yl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is BDZPVGRHNSGESN-CRAIPNDOSA-N. The full InChI is InChI=1S/C25H19F3N8O3S/c26-25(27,28)23-33-17(22(40-23)31-15-10-11-29-19(15)37)21-35-36-24(39-21)34-18-20(38)30-14-9-5-4-8-13(14)16(32-18)12-6-2-1-3-7-12/h1-9,15,18,31H,10-11H2,(H,29,37)(H,30,38)(H,34,36)/t15-,18-/m1/s1.
What are the key properties of (3S)-3-[[5-[5-[[(3R)-2-oxopyrrolidin-3-yl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
(3S)-3-[[5-[5-[[(3R)-2-oxopyrrolidin-3-yl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 568.54 g/mol, XLogP of 3.74, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-[5-[[(3R)-2-oxopyrrolidin-3-yl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 134461699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).