4-amino-6-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

C23H26N6O2S — CID 59440882

IUPAC4-amino-6-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCc1nnc(CC2CCC(c3ccc(N4CCOc5ncnc(N)c5C4=O)cc3)CC2)s1
InChIInChI=1S/C23H26N6O2S/c1-14-27-28-19(32-14)12-15-2-4-16(5-3-15)17-6-8-18(9-7-17)29-10-11-31-22-20(23(29)30)21(24)25-13-26-22/h6-9,13,15-16H,2-5,10-12H2,1H3,(H2,24,25,26)
InChIKeyJUVZHZMVMIRCDO-UHFFFAOYSA-N
MW450.57 g/mol
LogP3.77
Rot. Bonds4

About 4-amino-6-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

4-amino-6-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (PubChem CID 59440882) has the molecular formula C23H26N6O2S and a molecular weight of 450.57 g/mol. Its IUPAC name is 4-amino-6-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name4-amino-6-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
PubChem CID59440882
Molecular FormulaC23H26N6O2S
Molecular Weight450.57 g/mol
Exact Mass450.18
IUPAC Name4-amino-6-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCc1nnc(CC2CCC(c3ccc(N4CCOc5ncnc(N)c5C4=O)cc3)CC2)s1
InChIInChI=1S/C23H26N6O2S/c1-14-27-28-19(32-14)12-15-2-4-16(5-3-15)17-6-8-18(9-7-17)29-10-11-31-22-20(23(29)30)21(24)25-13-26-22/h6-9,13,15-16H,2-5,10-12H2,1H3,(H2,24,25,26)
InChIKeyJUVZHZMVMIRCDO-UHFFFAOYSA-N
XLogP3.77
TPSA107.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.57
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-amino-6-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The IUPAC name of 4-amino-6-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (CID 59440882) is 4-amino-6-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.
What is the SMILES notation for 4-amino-6-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The canonical SMILES for 4-amino-6-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is Cc1nnc(CC2CCC(c3ccc(N4CCOc5ncnc(N)c5C4=O)cc3)CC2)s1.
What is the InChIKey of 4-amino-6-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The InChIKey is JUVZHZMVMIRCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2S/c1-14-27-28-19(32-14)12-15-2-4-16(5-3-15)17-6-8-18(9-7-17)29-10-11-31-22-20(23(29)30)21(24)25-13-26-22/h6-9,13,15-16H,2-5,10-12H2,1H3,(H2,24,25,26).
What are the key properties of 4-amino-6-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
4-amino-6-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one has a molecular weight of 450.57 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[4-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is sourced from PubChem (CID 59440882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).