2-propan-2-yloxy-5-[5-[(5S)-5-(pyridin-2-ylmethylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3,4-thiadiazol-2-yl]benzonitrile

C28H27N5OS — CID 71040758

IUPAC2-propan-2-yloxy-5-[5-[(5S)-5-(pyridin-2-ylmethylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3,4-thiadiazol-2-yl]benzonitrile
SMILESCC(C)Oc1ccc(-c2nnc(-c3cccc4c3CCC[C@@H]4NCc3ccccn3)s2)cc1C#N
InChIInChI=1S/C28H27N5OS/c1-18(2)34-26-13-12-19(15-20(26)16-29)27-32-33-28(35-27)24-10-5-9-23-22(24)8-6-11-25(23)31-17-21-7-3-4-14-30-21/h3-5,7,9-10,12-15,18,25,31H,6,8,11,17H2,1-2H3/t25-/m0/s1
InChIKeyYNWMGXVABJDZLD-VWLOTQADSA-N
MW481.63 g/mol
LogP6.09
Rot. Bonds7

About 2-propan-2-yloxy-5-[5-[(5S)-5-(pyridin-2-ylmethylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3,4-thiadiazol-2-yl]benzonitrile

2-propan-2-yloxy-5-[5-[(5S)-5-(pyridin-2-ylmethylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3,4-thiadiazol-2-yl]benzonitrile (PubChem CID 71040758) has the molecular formula C28H27N5OS and a molecular weight of 481.63 g/mol. Its IUPAC name is 2-propan-2-yloxy-5-[5-[(5S)-5-(pyridin-2-ylmethylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3,4-thiadiazol-2-yl]benzonitrile.

Molecular Properties

Compound Name2-propan-2-yloxy-5-[5-[(5S)-5-(pyridin-2-ylmethylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3,4-thiadiazol-2-yl]benzonitrile
PubChem CID71040758
Molecular FormulaC28H27N5OS
Molecular Weight481.63 g/mol
Exact Mass481.19
IUPAC Name2-propan-2-yloxy-5-[5-[(5S)-5-(pyridin-2-ylmethylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3,4-thiadiazol-2-yl]benzonitrile
SMILESCC(C)Oc1ccc(-c2nnc(-c3cccc4c3CCC[C@@H]4NCc3ccccn3)s2)cc1C#N
InChIInChI=1S/C28H27N5OS/c1-18(2)34-26-13-12-19(15-20(26)16-29)27-32-33-28(35-27)24-10-5-9-23-22(24)8-6-11-25(23)31-17-21-7-3-4-14-30-21/h3-5,7,9-10,12-15,18,25,31H,6,8,11,17H2,1-2H3/t25-/m0/s1
InChIKeyYNWMGXVABJDZLD-VWLOTQADSA-N
XLogP6.09
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.63
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxy-5-[5-[(5S)-5-(pyridin-2-ylmethylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3,4-thiadiazol-2-yl]benzonitrile?
The IUPAC name of 2-propan-2-yloxy-5-[5-[(5S)-5-(pyridin-2-ylmethylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3,4-thiadiazol-2-yl]benzonitrile (CID 71040758) is 2-propan-2-yloxy-5-[5-[(5S)-5-(pyridin-2-ylmethylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3,4-thiadiazol-2-yl]benzonitrile.
What is the SMILES notation for 2-propan-2-yloxy-5-[5-[(5S)-5-(pyridin-2-ylmethylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3,4-thiadiazol-2-yl]benzonitrile?
The canonical SMILES for 2-propan-2-yloxy-5-[5-[(5S)-5-(pyridin-2-ylmethylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3,4-thiadiazol-2-yl]benzonitrile is CC(C)Oc1ccc(-c2nnc(-c3cccc4c3CCC[C@@H]4NCc3ccccn3)s2)cc1C#N.
What is the InChIKey of 2-propan-2-yloxy-5-[5-[(5S)-5-(pyridin-2-ylmethylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3,4-thiadiazol-2-yl]benzonitrile?
The InChIKey is YNWMGXVABJDZLD-VWLOTQADSA-N. The full InChI is InChI=1S/C28H27N5OS/c1-18(2)34-26-13-12-19(15-20(26)16-29)27-32-33-28(35-27)24-10-5-9-23-22(24)8-6-11-25(23)31-17-21-7-3-4-14-30-21/h3-5,7,9-10,12-15,18,25,31H,6,8,11,17H2,1-2H3/t25-/m0/s1.
What are the key properties of 2-propan-2-yloxy-5-[5-[(5S)-5-(pyridin-2-ylmethylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3,4-thiadiazol-2-yl]benzonitrile?
2-propan-2-yloxy-5-[5-[(5S)-5-(pyridin-2-ylmethylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3,4-thiadiazol-2-yl]benzonitrile has a molecular weight of 481.63 g/mol, XLogP of 6.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yloxy-5-[5-[(5S)-5-(pyridin-2-ylmethylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3,4-thiadiazol-2-yl]benzonitrile is sourced from PubChem (CID 71040758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).