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

C27H23N11O3 — CID 134461291

IUPAC(3S)-3-[[5-[4-morpholin-4-yl-2-(1,2,4-triazol-1-yl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2cnc(-n3cncn3)nc2N2CCOCC2)o1
InChIInChI=1S/C27H23N11O3/c39-24-22(32-21(17-6-2-1-3-7-17)18-8-4-5-9-20(18)31-24)33-27-36-35-25(41-27)19-14-29-26(38-16-28-15-30-38)34-23(19)37-10-12-40-13-11-37/h1-9,14-16,22H,10-13H2,(H,31,39)(H,33,36)/t22-/m1/s1
InChIKeyIQUHHOYFSGWTIE-JOCHJYFZSA-N
MW549.56 g/mol
LogP2.17
Rot. Bonds6

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

(3S)-3-[[5-[4-morpholin-4-yl-2-(1,2,4-triazol-1-yl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 134461291) has the molecular formula C27H23N11O3 and a molecular weight of 549.56 g/mol. Its IUPAC name is (3S)-3-[[5-[4-morpholin-4-yl-2-(1,2,4-triazol-1-yl)pyrimidin-5-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-[4-morpholin-4-yl-2-(1,2,4-triazol-1-yl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID134461291
Molecular FormulaC27H23N11O3
Molecular Weight549.56 g/mol
Exact Mass549.20
IUPAC Name(3S)-3-[[5-[4-morpholin-4-yl-2-(1,2,4-triazol-1-yl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2cnc(-n3cncn3)nc2N2CCOCC2)o1
InChIInChI=1S/C27H23N11O3/c39-24-22(32-21(17-6-2-1-3-7-17)18-8-4-5-9-20(18)31-24)33-27-36-35-25(41-27)19-14-29-26(38-16-28-15-30-38)34-23(19)37-10-12-40-13-11-37/h1-9,14-16,22H,10-13H2,(H,31,39)(H,33,36)/t22-/m1/s1
InChIKeyIQUHHOYFSGWTIE-JOCHJYFZSA-N
XLogP2.17
TPSA161.37 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.56
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze (3S)-3-[[5-[4-morpholin-4-yl-2-(1,2,4-triazol-1-yl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one with MolForge

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Launch Full Analysis

Related Compounds

4-N-phenyl-5-[5-(piperazin-1-ylmethyl)-1,3,4-oxadiazol-2-yl]-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine
CID 44589801
US11390631, Example 444
CID 134461543
US11390631, Example 440
CID 134461549
US11390631, Example 357
CID 134461675
US11390631, Example 448
CID 164820238
biphenyl-4-yl-(5-{3-methyl-5-[(pyridin-4-ylmethyl)-amino]-3H-imidazol-4-yl}-[1,3,4]oxadiazol-2-yl)-amine
CID 44408931
US11390631, Example 146
CID 134461278
US11390631, Example 290
CID 134461563
US11390631, Example 489
CID 134461613
US11390631, Example 115
CID 134461100
US11390631, Example 66
CID 134461155
US11390631, Example 266
CID 134461193

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-[4-morpholin-4-yl-2-(1,2,4-triazol-1-yl)pyrimidin-5-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-[4-morpholin-4-yl-2-(1,2,4-triazol-1-yl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 134461291) is (3S)-3-[[5-[4-morpholin-4-yl-2-(1,2,4-triazol-1-yl)pyrimidin-5-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-[4-morpholin-4-yl-2-(1,2,4-triazol-1-yl)pyrimidin-5-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-[4-morpholin-4-yl-2-(1,2,4-triazol-1-yl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is O=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2cnc(-n3cncn3)nc2N2CCOCC2)o1.
What is the InChIKey of (3S)-3-[[5-[4-morpholin-4-yl-2-(1,2,4-triazol-1-yl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is IQUHHOYFSGWTIE-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H23N11O3/c39-24-22(32-21(17-6-2-1-3-7-17)18-8-4-5-9-20(18)31-24)33-27-36-35-25(41-27)19-14-29-26(38-16-28-15-30-38)34-23(19)37-10-12-40-13-11-37/h1-9,14-16,22H,10-13H2,(H,31,39)(H,33,36)/t22-/m1/s1.
What are the key properties of (3S)-3-[[5-[4-morpholin-4-yl-2-(1,2,4-triazol-1-yl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
(3S)-3-[[5-[4-morpholin-4-yl-2-(1,2,4-triazol-1-yl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 549.56 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-[4-morpholin-4-yl-2-(1,2,4-triazol-1-yl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 134461291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).