(3S)-3-[[5-[5-[(1R,6S)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

C26H20F3N7O3S — CID 146406982

IUPAC(3S)-3-[[5-[5-[(1R,6S)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-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)sc2N2CCO[C@@H]3C[C@@H]32)o1
InChIInChI=1S/C26H20F3N7O3S/c27-26(28,29)24-32-19(23(40-24)36-10-11-38-17-12-16(17)36)22-34-35-25(39-22)33-20-21(37)30-15-9-5-4-8-14(15)18(31-20)13-6-2-1-3-7-13/h1-9,16-17,20H,10-12H2,(H,30,37)(H,33,35)/t16-,17+,20+/m0/s1
InChIKeyAZDMVEDTPPOASE-SQGPQFPESA-N
MW567.55 g/mol
LogP4.42
Rot. Bonds5

About (3S)-3-[[5-[5-[(1R,6S)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-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-[(1R,6S)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-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 146406982) has the molecular formula C26H20F3N7O3S and a molecular weight of 567.55 g/mol. Its IUPAC name is (3S)-3-[[5-[5-[(1R,6S)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-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-[(1R,6S)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-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 CID146406982
Molecular FormulaC26H20F3N7O3S
Molecular Weight567.55 g/mol
Exact Mass567.13
IUPAC Name(3S)-3-[[5-[5-[(1R,6S)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-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)sc2N2CCO[C@@H]3C[C@@H]32)o1
InChIInChI=1S/C26H20F3N7O3S/c27-26(28,29)24-32-19(23(40-24)36-10-11-38-17-12-16(17)36)22-34-35-25(39-22)33-20-21(37)30-15-9-5-4-8-14(15)18(31-20)13-6-2-1-3-7-13/h1-9,16-17,20H,10-12H2,(H,30,37)(H,33,35)/t16-,17+,20+/m0/s1
InChIKeyAZDMVEDTPPOASE-SQGPQFPESA-N
XLogP4.42
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.55
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3S)-3-[[5-[5-[(1R,6S)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-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-[(1R,6S)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-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-[(1R,6S)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-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 146406982) is (3S)-3-[[5-[5-[(1R,6S)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-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-[(1R,6S)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-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-[(1R,6S)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-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)sc2N2CCO[C@@H]3C[C@@H]32)o1.
What is the InChIKey of (3S)-3-[[5-[5-[(1R,6S)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-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 AZDMVEDTPPOASE-SQGPQFPESA-N. The full InChI is InChI=1S/C26H20F3N7O3S/c27-26(28,29)24-32-19(23(40-24)36-10-11-38-17-12-16(17)36)22-34-35-25(39-22)33-20-21(37)30-15-9-5-4-8-14(15)18(31-20)13-6-2-1-3-7-13/h1-9,16-17,20H,10-12H2,(H,30,37)(H,33,35)/t16-,17+,20+/m0/s1.
What are the key properties of (3S)-3-[[5-[5-[(1R,6S)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-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-[(1R,6S)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-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 567.55 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-[5-[(1R,6S)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]-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 146406982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).