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

C29H26F3N7O3S — CID 134461647

IUPAC(3S)-3-[[5-[5-morpholin-4-yl-2-[1-(trifluoromethyl)cyclobutyl]-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(C3(C(F)(F)F)CCC3)sc2N2CCOCC2)o1
InChIInChI=1S/C29H26F3N7O3S/c30-29(31,32)28(11-6-12-28)26-35-21(25(43-26)39-13-15-41-16-14-39)24-37-38-27(42-24)36-22-23(40)33-19-10-5-4-9-18(19)20(34-22)17-7-2-1-3-8-17/h1-5,7-10,22H,6,11-16H2,(H,33,40)(H,36,38)/t22-/m1/s1
InChIKeyZGPCBZGFILTSJE-JOCHJYFZSA-N
MW609.63 g/mol
LogP5.24
Rot. Bonds6

About (3S)-3-[[5-[5-morpholin-4-yl-2-[1-(trifluoromethyl)cyclobutyl]-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-morpholin-4-yl-2-[1-(trifluoromethyl)cyclobutyl]-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 134461647) has the molecular formula C29H26F3N7O3S and a molecular weight of 609.63 g/mol. Its IUPAC name is (3S)-3-[[5-[5-morpholin-4-yl-2-[1-(trifluoromethyl)cyclobutyl]-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-morpholin-4-yl-2-[1-(trifluoromethyl)cyclobutyl]-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID134461647
Molecular FormulaC29H26F3N7O3S
Molecular Weight609.63 g/mol
Exact Mass609.18
IUPAC Name(3S)-3-[[5-[5-morpholin-4-yl-2-[1-(trifluoromethyl)cyclobutyl]-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(C3(C(F)(F)F)CCC3)sc2N2CCOCC2)o1
InChIInChI=1S/C29H26F3N7O3S/c30-29(31,32)28(11-6-12-28)26-35-21(25(43-26)39-13-15-41-16-14-39)24-37-38-27(42-24)36-22-23(40)33-19-10-5-4-9-18(19)20(34-22)17-7-2-1-3-8-17/h1-5,7-10,22H,6,11-16H2,(H,33,40)(H,36,38)/t22-/m1/s1
InChIKeyZGPCBZGFILTSJE-JOCHJYFZSA-N
XLogP5.24
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.63
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3S)-3-[[5-[5-morpholin-4-yl-2-[1-(trifluoromethyl)cyclobutyl]-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-morpholin-4-yl-2-[1-(trifluoromethyl)cyclobutyl]-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-morpholin-4-yl-2-[1-(trifluoromethyl)cyclobutyl]-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 134461647) is (3S)-3-[[5-[5-morpholin-4-yl-2-[1-(trifluoromethyl)cyclobutyl]-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-morpholin-4-yl-2-[1-(trifluoromethyl)cyclobutyl]-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-morpholin-4-yl-2-[1-(trifluoromethyl)cyclobutyl]-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(C3(C(F)(F)F)CCC3)sc2N2CCOCC2)o1.
What is the InChIKey of (3S)-3-[[5-[5-morpholin-4-yl-2-[1-(trifluoromethyl)cyclobutyl]-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 ZGPCBZGFILTSJE-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H26F3N7O3S/c30-29(31,32)28(11-6-12-28)26-35-21(25(43-26)39-13-15-41-16-14-39)24-37-38-27(42-24)36-22-23(40)33-19-10-5-4-9-18(19)20(34-22)17-7-2-1-3-8-17/h1-5,7-10,22H,6,11-16H2,(H,33,40)(H,36,38)/t22-/m1/s1.
What are the key properties of (3S)-3-[[5-[5-morpholin-4-yl-2-[1-(trifluoromethyl)cyclobutyl]-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-morpholin-4-yl-2-[1-(trifluoromethyl)cyclobutyl]-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 609.63 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-[5-morpholin-4-yl-2-[1-(trifluoromethyl)cyclobutyl]-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 134461647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).