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

C26H24N6O3S — CID 126483082

IUPAC(3S)-3-[[5-[2-methyl-5-(oxan-4-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCc1nc(-c2nnc(N[C@H]3N=C(c4ccccc4)c4ccccc4NC3=O)o2)c(C2CCOCC2)s1
InChIInChI=1S/C26H24N6O3S/c1-15-27-21(22(36-15)17-11-13-34-14-12-17)25-31-32-26(35-25)30-23-24(33)28-19-10-6-5-9-18(19)20(29-23)16-7-3-2-4-8-16/h2-10,17,23H,11-14H2,1H3,(H,28,33)(H,30,32)/t23-/m1/s1
InChIKeyYSLABGHWWGUMJR-HSZRJFAPSA-N
MW500.58 g/mol
LogP4.62
Rot. Bonds5

About (3S)-3-[[5-[2-methyl-5-(oxan-4-yl)-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-[2-methyl-5-(oxan-4-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 126483082) has the molecular formula C26H24N6O3S and a molecular weight of 500.58 g/mol. Its IUPAC name is (3S)-3-[[5-[2-methyl-5-(oxan-4-yl)-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-[2-methyl-5-(oxan-4-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID126483082
Molecular FormulaC26H24N6O3S
Molecular Weight500.58 g/mol
Exact Mass500.16
IUPAC Name(3S)-3-[[5-[2-methyl-5-(oxan-4-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCc1nc(-c2nnc(N[C@H]3N=C(c4ccccc4)c4ccccc4NC3=O)o2)c(C2CCOCC2)s1
InChIInChI=1S/C26H24N6O3S/c1-15-27-21(22(36-15)17-11-13-34-14-12-17)25-31-32-26(35-25)30-23-24(33)28-19-10-6-5-9-18(19)20(29-23)16-7-3-2-4-8-16/h2-10,17,23H,11-14H2,1H3,(H,28,33)(H,30,32)/t23-/m1/s1
InChIKeyYSLABGHWWGUMJR-HSZRJFAPSA-N
XLogP4.62
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.58
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3S)-3-[[5-[2-methyl-5-(oxan-4-yl)-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-[2-methyl-5-(oxan-4-yl)-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-[2-methyl-5-(oxan-4-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 126483082) is (3S)-3-[[5-[2-methyl-5-(oxan-4-yl)-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-[2-methyl-5-(oxan-4-yl)-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-[2-methyl-5-(oxan-4-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is Cc1nc(-c2nnc(N[C@H]3N=C(c4ccccc4)c4ccccc4NC3=O)o2)c(C2CCOCC2)s1.
What is the InChIKey of (3S)-3-[[5-[2-methyl-5-(oxan-4-yl)-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 YSLABGHWWGUMJR-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H24N6O3S/c1-15-27-21(22(36-15)17-11-13-34-14-12-17)25-31-32-26(35-25)30-23-24(33)28-19-10-6-5-9-18(19)20(29-23)16-7-3-2-4-8-16/h2-10,17,23H,11-14H2,1H3,(H,28,33)(H,30,32)/t23-/m1/s1.
What are the key properties of (3S)-3-[[5-[2-methyl-5-(oxan-4-yl)-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-[2-methyl-5-(oxan-4-yl)-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 500.58 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-[2-methyl-5-(oxan-4-yl)-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 126483082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).