5-[5-[(5S)-5-amino-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile;hydrochloride

C23H24ClN3OS — CID 118451216

IUPAC5-[5-[(5S)-5-amino-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile;hydrochloride
SMILESCC(C)Oc1ccc(-c2ncc(-c3cccc4c3CCC[C@@H]4N)s2)cc1C#N.Cl
InChIInChI=1S/C23H23N3OS.ClH/c1-14(2)27-21-10-9-15(11-16(21)12-24)23-26-13-22(28-23)19-7-3-6-18-17(19)5-4-8-20(18)25;/h3,6-7,9-11,13-14,20H,4-5,8,25H2,1-2H3;1H/t20-;/m0./s1
InChIKeyQCHMTJYTBXUBOH-BDQAORGHSA-N
MW425.99 g/mol
LogP5.89
Rot. Bonds4

About 5-[5-[(5S)-5-amino-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile;hydrochloride

5-[5-[(5S)-5-amino-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile;hydrochloride (PubChem CID 118451216) has the molecular formula C23H24ClN3OS and a molecular weight of 425.99 g/mol. Its IUPAC name is 5-[5-[(5S)-5-amino-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile;hydrochloride.

Molecular Properties

Compound Name5-[5-[(5S)-5-amino-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile;hydrochloride
PubChem CID118451216
Molecular FormulaC23H24ClN3OS
Molecular Weight425.99 g/mol
Exact Mass425.13
IUPAC Name5-[5-[(5S)-5-amino-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile;hydrochloride
SMILESCC(C)Oc1ccc(-c2ncc(-c3cccc4c3CCC[C@@H]4N)s2)cc1C#N.Cl
InChIInChI=1S/C23H23N3OS.ClH/c1-14(2)27-21-10-9-15(11-16(21)12-24)23-26-13-22(28-23)19-7-3-6-18-17(19)5-4-8-20(18)25;/h3,6-7,9-11,13-14,20H,4-5,8,25H2,1-2H3;1H/t20-;/m0./s1
InChIKeyQCHMTJYTBXUBOH-BDQAORGHSA-N
XLogP5.89
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.99
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(5S)-5-amino-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile;hydrochloride?
The IUPAC name of 5-[5-[(5S)-5-amino-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile;hydrochloride (CID 118451216) is 5-[5-[(5S)-5-amino-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile;hydrochloride.
What is the SMILES notation for 5-[5-[(5S)-5-amino-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile;hydrochloride?
The canonical SMILES for 5-[5-[(5S)-5-amino-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile;hydrochloride is CC(C)Oc1ccc(-c2ncc(-c3cccc4c3CCC[C@@H]4N)s2)cc1C#N.Cl.
What is the InChIKey of 5-[5-[(5S)-5-amino-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile;hydrochloride?
The InChIKey is QCHMTJYTBXUBOH-BDQAORGHSA-N. The full InChI is InChI=1S/C23H23N3OS.ClH/c1-14(2)27-21-10-9-15(11-16(21)12-24)23-26-13-22(28-23)19-7-3-6-18-17(19)5-4-8-20(18)25;/h3,6-7,9-11,13-14,20H,4-5,8,25H2,1-2H3;1H/t20-;/m0./s1.
What are the key properties of 5-[5-[(5S)-5-amino-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile;hydrochloride?
5-[5-[(5S)-5-amino-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile;hydrochloride has a molecular weight of 425.99 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(5S)-5-amino-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile;hydrochloride is sourced from PubChem (CID 118451216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).