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

C25H28N4O3S — CID 139438145

IUPAC5-[5-[(5R)-5-[(1-hydroxy-2-methoxyethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile
SMILESCOCC(O)N[C@@H]1CCCc2c(-c3nnc(-c4ccc(OC(C)C)c(C#N)c4)s3)cccc21
InChIInChI=1S/C25H28N4O3S/c1-15(2)32-22-11-10-16(12-17(22)13-26)24-28-29-25(33-24)20-8-4-7-19-18(20)6-5-9-21(19)27-23(30)14-31-3/h4,7-8,10-12,15,21,23,27,30H,5-6,9,14H2,1-3H3/t21-,23?/m1/s1
InChIKeyVTHSDRZGUQZTPI-FKHAVUOCSA-N
MW464.59 g/mol
LogP4.46
Rot. Bonds8

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

5-[5-[(5R)-5-[(1-hydroxy-2-methoxyethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile (PubChem CID 139438145) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is 5-[5-[(5R)-5-[(1-hydroxy-2-methoxyethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name5-[5-[(5R)-5-[(1-hydroxy-2-methoxyethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile
PubChem CID139438145
Molecular FormulaC25H28N4O3S
Molecular Weight464.59 g/mol
Exact Mass464.19
IUPAC Name5-[5-[(5R)-5-[(1-hydroxy-2-methoxyethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile
SMILESCOCC(O)N[C@@H]1CCCc2c(-c3nnc(-c4ccc(OC(C)C)c(C#N)c4)s3)cccc21
InChIInChI=1S/C25H28N4O3S/c1-15(2)32-22-11-10-16(12-17(22)13-26)24-28-29-25(33-24)20-8-4-7-19-18(20)6-5-9-21(19)27-23(30)14-31-3/h4,7-8,10-12,15,21,23,27,30H,5-6,9,14H2,1-3H3/t21-,23?/m1/s1
InChIKeyVTHSDRZGUQZTPI-FKHAVUOCSA-N
XLogP4.46
TPSA100.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 5-[5-[(5R)-5-[(1-hydroxy-2-methoxyethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile with MolForge

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Related Compounds

methyl 2-[[(1R)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]acetate
CID 71040769
5-[5-[(5R)-5-(benzylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile
CID 118460364
(2S)-2-amino-N-[(1R)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
CID 118460361
tert-butyl N-[(1S)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 71040803
5-[5-(5-amino-5,6,7,8-tetrahydronaphthalen-1-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;hydrochloride
CID 71014046
(2S)-2-[[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]propanoic acid
CID 139431005
2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetamide
CID 123729602
5-[5-(1-methyl-2,3-dihydro-1H-inden-4-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile
CID 76735852
2-amino-N-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]acetamide
CID 53233547
N-[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]cyclopentanecarboxamide
CID 118460431
2-amino-N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-2-hydroxyethanesulfonamide
CID 139438245
2-(3-cyano-4-propan-2-yloxyphenyl)-5-[1-(sulfamoylamino)-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazole
CID 67301845

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(5R)-5-[(1-hydroxy-2-methoxyethyl)amino]-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-[(1-hydroxy-2-methoxyethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile (CID 139438145) is 5-[5-[(5R)-5-[(1-hydroxy-2-methoxyethyl)amino]-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-[(1-hydroxy-2-methoxyethyl)amino]-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-[(1-hydroxy-2-methoxyethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile is COCC(O)N[C@@H]1CCCc2c(-c3nnc(-c4ccc(OC(C)C)c(C#N)c4)s3)cccc21.
What is the InChIKey of 5-[5-[(5R)-5-[(1-hydroxy-2-methoxyethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile?
The InChIKey is VTHSDRZGUQZTPI-FKHAVUOCSA-N. The full InChI is InChI=1S/C25H28N4O3S/c1-15(2)32-22-11-10-16(12-17(22)13-26)24-28-29-25(33-24)20-8-4-7-19-18(20)6-5-9-21(19)27-23(30)14-31-3/h4,7-8,10-12,15,21,23,27,30H,5-6,9,14H2,1-3H3/t21-,23?/m1/s1.
What are the key properties of 5-[5-[(5R)-5-[(1-hydroxy-2-methoxyethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile?
5-[5-[(5R)-5-[(1-hydroxy-2-methoxyethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile has a molecular weight of 464.59 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(5R)-5-[(1-hydroxy-2-methoxyethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 139438145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).