(3S)-3-[[5-(3,3-dimethylcyclobutyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

C23H23N5O2 — CID 146407067

IUPAC(3S)-3-[[5-(3,3-dimethylcyclobutyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCC1(C)CC(c2nnc(N[C@H]3N=C(c4ccccc4)c4ccccc4NC3=O)o2)C1
InChIInChI=1S/C23H23N5O2/c1-23(2)12-15(13-23)21-27-28-22(30-21)26-19-20(29)24-17-11-7-6-10-16(17)18(25-19)14-8-4-3-5-9-14/h3-11,15,19H,12-13H2,1-2H3,(H,24,29)(H,26,28)/t19-/m1/s1
InChIKeySCRYPTWKBIIZMO-LJQANCHMSA-N
MW401.47 g/mol
LogP4.20
Rot. Bonds4

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

(3S)-3-[[5-(3,3-dimethylcyclobutyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 146407067) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is (3S)-3-[[5-(3,3-dimethylcyclobutyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(3S)-3-[[5-(3,3-dimethylcyclobutyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID146407067
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Name(3S)-3-[[5-(3,3-dimethylcyclobutyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCC1(C)CC(c2nnc(N[C@H]3N=C(c4ccccc4)c4ccccc4NC3=O)o2)C1
InChIInChI=1S/C23H23N5O2/c1-23(2)12-15(13-23)21-27-28-22(30-21)26-19-20(29)24-17-11-7-6-10-16(17)18(25-19)14-8-4-3-5-9-14/h3-11,15,19H,12-13H2,1-2H3,(H,24,29)(H,26,28)/t19-/m1/s1
InChIKeySCRYPTWKBIIZMO-LJQANCHMSA-N
XLogP4.20
TPSA92.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[[5-(3,3-dimethylcyclobutyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one with MolForge

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Related Compounds

(3S)-5-phenyl-3-[(5-pyrrolidin-3-yl-1,3,4-oxadiazol-2-yl)amino]-1,3-dihydro-1,4-benzodiazepin-2-one
CID 146407020
(3S)-5-phenyl-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,3-dihydro-1,4-benzodiazepin-2-one
CID 146407007
(3R)-3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 134461408
3-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 134461074
3-[[5-[5-[(dimethylamino)methyl]furan-2-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 134461385
5-phenyl-3-[[5-(2-phenylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one
CID 142552708
3-[[5-[5-(dimethylamino)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 134461454
(3S)-3-[[5-(2-methyl-5-morpholin-4-yl-1,3-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 134461485
5-phenyl-3-[[5-(1-phenylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one
CID 159333458
3-[[5-[6-(1,5-dihydropyrazol-2-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 142552912
3-[[5-[4-[2-methoxyethyl(methyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 134461445
(3S)-3-[[5-(6-methoxyquinolin-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 134461393

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-(3,3-dimethylcyclobutyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of (3S)-3-[[5-(3,3-dimethylcyclobutyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 146407067) is (3S)-3-[[5-(3,3-dimethylcyclobutyl)-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-(3,3-dimethylcyclobutyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for (3S)-3-[[5-(3,3-dimethylcyclobutyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is CC1(C)CC(c2nnc(N[C@H]3N=C(c4ccccc4)c4ccccc4NC3=O)o2)C1.
What is the InChIKey of (3S)-3-[[5-(3,3-dimethylcyclobutyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is SCRYPTWKBIIZMO-LJQANCHMSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-23(2)12-15(13-23)21-27-28-22(30-21)26-19-20(29)24-17-11-7-6-10-16(17)18(25-19)14-8-4-3-5-9-14/h3-11,15,19H,12-13H2,1-2H3,(H,24,29)(H,26,28)/t19-/m1/s1.
What are the key properties of (3S)-3-[[5-(3,3-dimethylcyclobutyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
(3S)-3-[[5-(3,3-dimethylcyclobutyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 401.47 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-(3,3-dimethylcyclobutyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 146407067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).