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

C21H20N6O2 — CID 146407020

IUPAC(3S)-5-phenyl-3-[(5-pyrrolidin-3-yl-1,3,4-oxadiazol-2-yl)amino]-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(C2CCNC2)o1
InChIInChI=1S/C21H20N6O2/c28-19-18(25-21-27-26-20(29-21)14-10-11-22-12-14)24-17(13-6-2-1-3-7-13)15-8-4-5-9-16(15)23-19/h1-9,14,18,22H,10-12H2,(H,23,28)(H,25,27)/t14?,18-/m1/s1
InChIKeyFJVYTQPDIHWVMQ-XPKAQORNSA-N
MW388.43 g/mol
LogP2.37
Rot. Bonds4

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

(3S)-5-phenyl-3-[(5-pyrrolidin-3-yl-1,3,4-oxadiazol-2-yl)amino]-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 146407020) has the molecular formula C21H20N6O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is (3S)-5-phenyl-3-[(5-pyrrolidin-3-yl-1,3,4-oxadiazol-2-yl)amino]-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(3S)-5-phenyl-3-[(5-pyrrolidin-3-yl-1,3,4-oxadiazol-2-yl)amino]-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID146407020
Molecular FormulaC21H20N6O2
Molecular Weight388.43 g/mol
Exact Mass388.16
IUPAC Name(3S)-5-phenyl-3-[(5-pyrrolidin-3-yl-1,3,4-oxadiazol-2-yl)amino]-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(C2CCNC2)o1
InChIInChI=1S/C21H20N6O2/c28-19-18(25-21-27-26-20(29-21)14-10-11-22-12-14)24-17(13-6-2-1-3-7-13)15-8-4-5-9-16(15)23-19/h1-9,14,18,22H,10-12H2,(H,23,28)(H,25,27)/t14?,18-/m1/s1
InChIKeyFJVYTQPDIHWVMQ-XPKAQORNSA-N
XLogP2.37
TPSA104.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(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
(3S)-5-phenyl-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,3-dihydro-1,4-benzodiazepin-2-one
CID 146407007
(3S)-1-phenyl-3-[(5-piperidin-4-yl-1,3,4-oxadiazol-2-yl)amino]-3,5-dihydro-2-benzazepin-4-one
CID 158738406
(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
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
(3S)-3-[[5-[5-[[(3R)-2-oxopyrrolidin-3-yl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 134461699
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-[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
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
(3S)-3-[[5-[4-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 163857952
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

Frequently Asked Questions

What is the IUPAC name of (3S)-5-phenyl-3-[(5-pyrrolidin-3-yl-1,3,4-oxadiazol-2-yl)amino]-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of (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) is (3S)-5-phenyl-3-[(5-pyrrolidin-3-yl-1,3,4-oxadiazol-2-yl)amino]-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for (3S)-5-phenyl-3-[(5-pyrrolidin-3-yl-1,3,4-oxadiazol-2-yl)amino]-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for (3S)-5-phenyl-3-[(5-pyrrolidin-3-yl-1,3,4-oxadiazol-2-yl)amino]-1,3-dihydro-1,4-benzodiazepin-2-one is O=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(C2CCNC2)o1.
What is the InChIKey of (3S)-5-phenyl-3-[(5-pyrrolidin-3-yl-1,3,4-oxadiazol-2-yl)amino]-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is FJVYTQPDIHWVMQ-XPKAQORNSA-N. The full InChI is InChI=1S/C21H20N6O2/c28-19-18(25-21-27-26-20(29-21)14-10-11-22-12-14)24-17(13-6-2-1-3-7-13)15-8-4-5-9-16(15)23-19/h1-9,14,18,22H,10-12H2,(H,23,28)(H,25,27)/t14?,18-/m1/s1.
What are the key properties of (3S)-5-phenyl-3-[(5-pyrrolidin-3-yl-1,3,4-oxadiazol-2-yl)amino]-1,3-dihydro-1,4-benzodiazepin-2-one?
(3S)-5-phenyl-3-[(5-pyrrolidin-3-yl-1,3,4-oxadiazol-2-yl)amino]-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 388.43 g/mol, XLogP of 2.37, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-phenyl-3-[(5-pyrrolidin-3-yl-1,3,4-oxadiazol-2-yl)amino]-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 146407020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).