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

C25H23N7O4S — CID 176511579

IUPAC(3S)-3-[[5-(2-methoxy-5-morpholin-4-yl-1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCOc1nc(-c2nnc(N[C@H]3N=C(c4ccccc4)c4ccccc4NC3=O)o2)c(N2CCOCC2)s1
InChIInChI=1S/C25H23N7O4S/c1-34-25-28-19(23(37-25)32-11-13-35-14-12-32)22-30-31-24(36-22)29-20-21(33)26-17-10-6-5-9-16(17)18(27-20)15-7-3-2-4-8-15/h2-10,20H,11-14H2,1H3,(H,26,33)(H,29,31)/t20-/m1/s1
InChIKeyLGYKVVHSJMMQTL-HXUWFJFHSA-N
MW517.57 g/mol
LogP3.27
Rot. Bonds6

About (3S)-3-[[5-(2-methoxy-5-morpholin-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-methoxy-5-morpholin-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 176511579) has the molecular formula C25H23N7O4S and a molecular weight of 517.57 g/mol. Its IUPAC name is (3S)-3-[[5-(2-methoxy-5-morpholin-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-methoxy-5-morpholin-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 CID176511579
Molecular FormulaC25H23N7O4S
Molecular Weight517.57 g/mol
Exact Mass517.15
IUPAC Name(3S)-3-[[5-(2-methoxy-5-morpholin-4-yl-1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCOc1nc(-c2nnc(N[C@H]3N=C(c4ccccc4)c4ccccc4NC3=O)o2)c(N2CCOCC2)s1
InChIInChI=1S/C25H23N7O4S/c1-34-25-28-19(23(37-25)32-11-13-35-14-12-32)22-30-31-24(36-22)29-20-21(33)26-17-10-6-5-9-16(17)18(27-20)15-7-3-2-4-8-15/h2-10,20H,11-14H2,1H3,(H,26,33)(H,29,31)/t20-/m1/s1
InChIKeyLGYKVVHSJMMQTL-HXUWFJFHSA-N
XLogP3.27
TPSA127.00 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.57
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (3S)-3-[[5-(2-methoxy-5-morpholin-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[5-[2-(1-methylcyclobutyl)-5-morpholin-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 145236557
(3S)-3-[[5-(5-morpholin-4-ylthiadiazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 134461275
ethane;3-[[5-[2-(5-fluoro-2-pyridinyl)-5-morpholin-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 142552900
(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
ethane;3-[[5-[5-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 142552812
3-[[5-(3-morpholin-4-ylpyrazin-2-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 134461214
4-[4-[5-[[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]-2-(trifluoromethyl)-1,3-thiazol-5-yl]morpholin-3-one
CID 134461561
3-[[5-(6-fluoro-2-morpholin-4-yl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 126482472
3-[[5-(5-methylsulfonyl-3-morpholin-4-yl-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 145236467
(3R)-3-[[5-(2-fluoro-4-morpholin-4-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 134461456
(3S)-5-phenyl-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,3-dihydro-1,4-benzodiazepin-2-one
CID 146407007
(3S)-3-[[5-(4-fluoro-3-morpholin-4-yl-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 134461667

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-(2-methoxy-5-morpholin-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-methoxy-5-morpholin-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 176511579) is (3S)-3-[[5-(2-methoxy-5-morpholin-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-methoxy-5-morpholin-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-methoxy-5-morpholin-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 COc1nc(-c2nnc(N[C@H]3N=C(c4ccccc4)c4ccccc4NC3=O)o2)c(N2CCOCC2)s1.
What is the InChIKey of (3S)-3-[[5-(2-methoxy-5-morpholin-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 LGYKVVHSJMMQTL-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H23N7O4S/c1-34-25-28-19(23(37-25)32-11-13-35-14-12-32)22-30-31-24(36-22)29-20-21(33)26-17-10-6-5-9-16(17)18(27-20)15-7-3-2-4-8-15/h2-10,20H,11-14H2,1H3,(H,26,33)(H,29,31)/t20-/m1/s1.
What are the key properties of (3S)-3-[[5-(2-methoxy-5-morpholin-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-methoxy-5-morpholin-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 517.57 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-(2-methoxy-5-morpholin-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 176511579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).