4-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-2,5-dihydro-1,4-benzodiazepin-3-one

C21H20ClN5O5 — CID 11604962

IUPAC4-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-2,5-dihydro-1,4-benzodiazepin-3-one
SMILESNc1nnc(CN2Cc3ccccc3N(C(=O)c3ccc(OCCO)cc3Cl)CC2=O)o1
InChIInChI=1S/C21H20ClN5O5/c22-16-9-14(31-8-7-28)5-6-15(16)20(30)27-12-19(29)26(11-18-24-25-21(23)32-18)10-13-3-1-2-4-17(13)27/h1-6,9,28H,7-8,10-12H2,(H2,23,25)
InChIKeyACVFAQOCQFPYEK-UHFFFAOYSA-N
MW457.87 g/mol
LogP1.87
Rot. Bonds6

About 4-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-2,5-dihydro-1,4-benzodiazepin-3-one

4-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-2,5-dihydro-1,4-benzodiazepin-3-one (PubChem CID 11604962) has the molecular formula C21H20ClN5O5 and a molecular weight of 457.87 g/mol. Its IUPAC name is 4-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-2,5-dihydro-1,4-benzodiazepin-3-one.

Molecular Properties

Compound Name4-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-2,5-dihydro-1,4-benzodiazepin-3-one
PubChem CID11604962
Molecular FormulaC21H20ClN5O5
Molecular Weight457.87 g/mol
Exact Mass457.12
IUPAC Name4-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-2,5-dihydro-1,4-benzodiazepin-3-one
SMILESNc1nnc(CN2Cc3ccccc3N(C(=O)c3ccc(OCCO)cc3Cl)CC2=O)o1
InChIInChI=1S/C21H20ClN5O5/c22-16-9-14(31-8-7-28)5-6-15(16)20(30)27-12-19(29)26(11-18-24-25-21(23)32-18)10-13-3-1-2-4-17(13)27/h1-6,9,28H,7-8,10-12H2,(H2,23,25)
InChIKeyACVFAQOCQFPYEK-UHFFFAOYSA-N
XLogP1.87
TPSA135.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.87
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-(2-chloro-4-propoxybenzoyl)-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2,5-dihydro-1,4-benzodiazepin-3-one
CID 11683913
2-[1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]-N'-hydroxyethanimidamide
CID 86615425
2-[3-chloro-4-[4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]phenoxy]ethyl acetate
CID 69349085
2-[3-chloro-4-[4-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]phenoxy]ethyl acetate
CID 69452417
ethyl 2-[3-chloro-4-[3-oxo-4-[[5-(2-piperidin-1-ylethyl)-1,3,4-oxadiazol-2-yl]methyl]-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]phenoxy]acetate
CID 69348316
N-butan-2-yl-2-[1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetamide
CID 71163045
1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-4-[1,3,4-oxadiazol-2-yl(pyridin-4-yl)methyl]-2,5-dihydro-1,4-benzodiazepin-3-one
CID 90700070
tert-butyl 2-[[2-[1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetyl]amino]acetate
CID 58984667
2-[4-[4-(benzotriazol-1-ylmethyl)-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]-3-chlorophenoxy]ethyl acetate
CID 58984673
2-[3-chloro-4-[4-[2-[2-(3-morpholin-4-ylpropanoyl)hydrazinyl]-2-oxoethyl]-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]phenoxy]ethyl acetate
CID 69349026
1-(2-chloro-4-pyrazol-1-ylbenzoyl)-4-(2-hydroxyethyl)-2,5-dihydro-1,4-benzodiazepin-3-one
CID 58984773
1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-4-(pyridin-2-ylmethyl)-2,5-dihydro-1,4-benzodiazepin-3-one
CID 58984647

Frequently Asked Questions

What is the IUPAC name of 4-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-2,5-dihydro-1,4-benzodiazepin-3-one?
The IUPAC name of 4-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-2,5-dihydro-1,4-benzodiazepin-3-one (CID 11604962) is 4-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-2,5-dihydro-1,4-benzodiazepin-3-one.
What is the SMILES notation for 4-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-2,5-dihydro-1,4-benzodiazepin-3-one?
The canonical SMILES for 4-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-2,5-dihydro-1,4-benzodiazepin-3-one is Nc1nnc(CN2Cc3ccccc3N(C(=O)c3ccc(OCCO)cc3Cl)CC2=O)o1.
What is the InChIKey of 4-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-2,5-dihydro-1,4-benzodiazepin-3-one?
The InChIKey is ACVFAQOCQFPYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O5/c22-16-9-14(31-8-7-28)5-6-15(16)20(30)27-12-19(29)26(11-18-24-25-21(23)32-18)10-13-3-1-2-4-17(13)27/h1-6,9,28H,7-8,10-12H2,(H2,23,25).
What are the key properties of 4-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-2,5-dihydro-1,4-benzodiazepin-3-one?
4-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-2,5-dihydro-1,4-benzodiazepin-3-one has a molecular weight of 457.87 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-2,5-dihydro-1,4-benzodiazepin-3-one is sourced from PubChem (CID 11604962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).