5-[5-[(5R)-5-(benzylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile

C29H28N4OS — CID 118460364

IUPAC5-[5-[(5R)-5-(benzylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(-c2nnc(-c3cccc4c3CCC[C@H]4NCc3ccccc3)s2)cc1C#N
InChIInChI=1S/C29H28N4OS/c1-19(2)34-27-15-14-21(16-22(27)17-30)28-32-33-29(35-28)25-12-6-11-24-23(25)10-7-13-26(24)31-18-20-8-4-3-5-9-20/h3-6,8-9,11-12,14-16,19,26,31H,7,10,13,18H2,1-2H3/t26-/m1/s1
InChIKeySQASHRUNMUDLBE-AREMUKBSSA-N
MW480.64 g/mol
LogP6.70
Rot. Bonds7

About 5-[5-[(5R)-5-(benzylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile

5-[5-[(5R)-5-(benzylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile (PubChem CID 118460364) has the molecular formula C29H28N4OS and a molecular weight of 480.64 g/mol. Its IUPAC name is 5-[5-[(5R)-5-(benzylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name5-[5-[(5R)-5-(benzylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile
PubChem CID118460364
Molecular FormulaC29H28N4OS
Molecular Weight480.64 g/mol
Exact Mass480.20
IUPAC Name5-[5-[(5R)-5-(benzylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(-c2nnc(-c3cccc4c3CCC[C@H]4NCc3ccccc3)s2)cc1C#N
InChIInChI=1S/C29H28N4OS/c1-19(2)34-27-15-14-21(16-22(27)17-30)28-32-33-29(35-28)25-12-6-11-24-23(25)10-7-13-26(24)31-18-20-8-4-3-5-9-20/h3-6,8-9,11-12,14-16,19,26,31H,7,10,13,18H2,1-2H3/t26-/m1/s1
InChIKeySQASHRUNMUDLBE-AREMUKBSSA-N
XLogP6.70
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.64
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[5-[2-(1,3-dihydroxypropan-2-yl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile
CID 57506125
2-[(1-Methylethyl)oxy]-5-[5-(5-methyl-1,2,3,4-tetrahydro-6-isoquinolinyl)-1,3,4-thiadiazol-2-yl]benzonitrile trifluoroacetate
CID 67285164
2-propan-2-yloxy-5-[5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,3,4-thiadiazol-2-yl]benzonitrile;2,2,2-trifluoroacetaldehyde
CID 162093555
5-{5-[2-(2-Hydroxyethyl)-5-methyl-1,2,3,4-tetrahydro-6-isoquinolinyl]-1,3,4-thiadiazol-2-yl}-2-[(1-methylethyl)oxy]benzonitrile
CID 49841128
3-[6-(5-{3-cyano-4-[(1-methylethyl)oxy]phenyl}-1,3,4-thiadiazol-2-yl)-5-methyl-3,4-dihydro-2(1H)-isoquinolinyl]propanamide
CID 49841130
3-[6-(5-{3-cyano-4-[(1-methylethyl)oxy]phenyl}-1,3,4-thiadiazol-2-yl)-5-methyl-3,4-dihydro-2(1H)-isoquinolinyl]-N-methylpropanamide
CID 49841131
4-[6-(5-{3-cyano-4-[(1-methylethyl)oxy]phenyl}-1,3,4-thiadiazol-2-yl)-5-methyl-3,4-dihydro-2(1H)-isoquinolinyl]butanamide
CID 49841132
5-[5-[2-(3-hydroxypropyl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile
CID 49841133
5-[5-[2-(2-methoxyethyl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile
CID 49841242
5-[5-[3-(2-Methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile
CID 49841359
2-propan-2-yloxy-5-[5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,3,4-thiadiazol-2-yl]benzonitrile
CID 49841679
5-[5-(5-Methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile
CID 49841809

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(5R)-5-(benzylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile?
The IUPAC name of 5-[5-[(5R)-5-(benzylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile (CID 118460364) is 5-[5-[(5R)-5-(benzylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile.
What is the SMILES notation for 5-[5-[(5R)-5-(benzylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile?
The canonical SMILES for 5-[5-[(5R)-5-(benzylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile is CC(C)Oc1ccc(-c2nnc(-c3cccc4c3CCC[C@H]4NCc3ccccc3)s2)cc1C#N.
What is the InChIKey of 5-[5-[(5R)-5-(benzylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile?
The InChIKey is SQASHRUNMUDLBE-AREMUKBSSA-N. The full InChI is InChI=1S/C29H28N4OS/c1-19(2)34-27-15-14-21(16-22(27)17-30)28-32-33-29(35-28)25-12-6-11-24-23(25)10-7-13-26(24)31-18-20-8-4-3-5-9-20/h3-6,8-9,11-12,14-16,19,26,31H,7,10,13,18H2,1-2H3/t26-/m1/s1.
What are the key properties of 5-[5-[(5R)-5-(benzylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile?
5-[5-[(5R)-5-(benzylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile has a molecular weight of 480.64 g/mol, XLogP of 6.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(5R)-5-(benzylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 118460364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).