(3S)-3-[[5-[5-[[(2R)-1-methoxypropan-2-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

C25H22F3N7O3S — CID 134461529

IUPAC(3S)-3-[[5-[5-[[(2R)-1-methoxypropan-2-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
SMILESCOC[C@@H](C)Nc1sc(C(F)(F)F)nc1-c1nnc(N[C@H]2N=C(c3ccccc3)c3ccccc3NC2=O)o1
InChIInChI=1S/C25H22F3N7O3S/c1-13(12-37-2)29-22-18(32-23(39-22)25(26,27)28)21-34-35-24(38-21)33-19-20(36)30-16-11-7-6-10-15(16)17(31-19)14-8-4-3-5-9-14/h3-11,13,19,29H,12H2,1-2H3,(H,30,36)(H,33,35)/t13-,19-/m1/s1
InChIKeyKYVLGHHJQIYYKC-BFUOFWGJSA-N
MW557.56 g/mol
LogP4.89
Rot. Bonds8

About (3S)-3-[[5-[5-[[(2R)-1-methoxypropan-2-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-[[(2R)-1-methoxypropan-2-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 134461529) has the molecular formula C25H22F3N7O3S and a molecular weight of 557.56 g/mol. Its IUPAC name is (3S)-3-[[5-[5-[[(2R)-1-methoxypropan-2-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-[[(2R)-1-methoxypropan-2-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 CID134461529
Molecular FormulaC25H22F3N7O3S
Molecular Weight557.56 g/mol
Exact Mass557.15
IUPAC Name(3S)-3-[[5-[5-[[(2R)-1-methoxypropan-2-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
SMILESCOC[C@@H](C)Nc1sc(C(F)(F)F)nc1-c1nnc(N[C@H]2N=C(c3ccccc3)c3ccccc3NC2=O)o1
InChIInChI=1S/C25H22F3N7O3S/c1-13(12-37-2)29-22-18(32-23(39-22)25(26,27)28)21-34-35-24(38-21)33-19-20(36)30-16-11-7-6-10-15(16)17(31-19)14-8-4-3-5-9-14/h3-11,13,19,29H,12H2,1-2H3,(H,30,36)(H,33,35)/t13-,19-/m1/s1
InChIKeyKYVLGHHJQIYYKC-BFUOFWGJSA-N
XLogP4.89
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.56
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (3S)-3-[[5-[5-[[(2R)-1-methoxypropan-2-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-[[(2R)-1-methoxypropan-2-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-[[(2R)-1-methoxypropan-2-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 134461529) is (3S)-3-[[5-[5-[[(2R)-1-methoxypropan-2-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-[[(2R)-1-methoxypropan-2-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-[[(2R)-1-methoxypropan-2-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 COC[C@@H](C)Nc1sc(C(F)(F)F)nc1-c1nnc(N[C@H]2N=C(c3ccccc3)c3ccccc3NC2=O)o1.
What is the InChIKey of (3S)-3-[[5-[5-[[(2R)-1-methoxypropan-2-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 KYVLGHHJQIYYKC-BFUOFWGJSA-N. The full InChI is InChI=1S/C25H22F3N7O3S/c1-13(12-37-2)29-22-18(32-23(39-22)25(26,27)28)21-34-35-24(38-21)33-19-20(36)30-16-11-7-6-10-15(16)17(31-19)14-8-4-3-5-9-14/h3-11,13,19,29H,12H2,1-2H3,(H,30,36)(H,33,35)/t13-,19-/m1/s1.
What are the key properties of (3S)-3-[[5-[5-[[(2R)-1-methoxypropan-2-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-[[(2R)-1-methoxypropan-2-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 557.56 g/mol, XLogP of 4.89, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-[5-[[(2R)-1-methoxypropan-2-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 134461529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).