3-[[5-(2-methyl-1,3-benzothiazol-6-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

C25H18N6O2S — CID 134461241

IUPAC3-[[5-(2-methyl-1,3-benzothiazol-6-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCc1nc2ccc(-c3nnc(NC4N=C(c5ccccc5)c5ccccc5NC4=O)o3)cc2s1
InChIInChI=1S/C25H18N6O2S/c1-14-26-19-12-11-16(13-20(19)34-14)24-30-31-25(33-24)29-22-23(32)27-18-10-6-5-9-17(18)21(28-22)15-7-3-2-4-8-15/h2-13,22H,1H3,(H,27,32)(H,29,31)
InChIKeyXNWPUGVLVQTTJH-UHFFFAOYSA-N
MW466.53 g/mol
LogP4.88
Rot. Bonds4

About 3-[[5-(2-methyl-1,3-benzothiazol-6-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

3-[[5-(2-methyl-1,3-benzothiazol-6-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 134461241) has the molecular formula C25H18N6O2S and a molecular weight of 466.53 g/mol. Its IUPAC name is 3-[[5-(2-methyl-1,3-benzothiazol-6-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-[[5-(2-methyl-1,3-benzothiazol-6-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID134461241
Molecular FormulaC25H18N6O2S
Molecular Weight466.53 g/mol
Exact Mass466.12
IUPAC Name3-[[5-(2-methyl-1,3-benzothiazol-6-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCc1nc2ccc(-c3nnc(NC4N=C(c5ccccc5)c5ccccc5NC4=O)o3)cc2s1
InChIInChI=1S/C25H18N6O2S/c1-14-26-19-12-11-16(13-20(19)34-14)24-30-31-25(33-24)29-22-23(32)27-18-10-6-5-9-17(18)21(28-22)15-7-3-2-4-8-15/h2-13,22H,1H3,(H,27,32)(H,29,31)
InChIKeyXNWPUGVLVQTTJH-UHFFFAOYSA-N
XLogP4.88
TPSA105.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[[5-(2-methyl-1,3-benzothiazol-6-yl)-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

N-(5-phenyl-1,3,4-oxadiazol-2-yl)-1,3-benzothiazole-2-carboxamide
CID 4121843
N-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-1,3-benzothiazole-2-carboxamide
CID 7244052
N-[5-(2-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-1,3-benzothiazole-6-carboxamide
CID 7295080
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]acetamide
CID 155807492
4-amino-N-[2-[[4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide
CID 155792317
N-[5-(2,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-1,3-benzothiazole-6-carboxamide
CID 7533286
US11390631, Example 345
CID 126482571
US11390631, Example 346
CID 126483082
N-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-1,3-benzothiazole-6-carboxamide
CID 3466460
N-(5-(3-(methylsulfonyl)phenyl)-1,3,4-oxadiazol-2-yl)benzo[d]thiazole-6-carboxamide
CID 7295103
N-(5-(2-(methylthio)phenyl)-1,3,4-oxadiazol-2-yl)benzo[d]thiazole-2-carboxamide
CID 7577896
Ethyl 2-[[2-[(4-oxo-3-phenylphthalazine-1-carbonyl)amino]acetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 71716298

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-methyl-1,3-benzothiazol-6-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 3-[[5-(2-methyl-1,3-benzothiazol-6-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 134461241) is 3-[[5-(2-methyl-1,3-benzothiazol-6-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3-[[5-(2-methyl-1,3-benzothiazol-6-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-[[5-(2-methyl-1,3-benzothiazol-6-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is Cc1nc2ccc(-c3nnc(NC4N=C(c5ccccc5)c5ccccc5NC4=O)o3)cc2s1.
What is the InChIKey of 3-[[5-(2-methyl-1,3-benzothiazol-6-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is XNWPUGVLVQTTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N6O2S/c1-14-26-19-12-11-16(13-20(19)34-14)24-30-31-25(33-24)29-22-23(32)27-18-10-6-5-9-17(18)21(28-22)15-7-3-2-4-8-15/h2-13,22H,1H3,(H,27,32)(H,29,31).
What are the key properties of 3-[[5-(2-methyl-1,3-benzothiazol-6-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
3-[[5-(2-methyl-1,3-benzothiazol-6-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 466.53 g/mol, XLogP of 4.88, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-methyl-1,3-benzothiazol-6-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 134461241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).