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

C25H26N4O3S — CID 71040769

IUPACmethyl 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
SMILESCOC(=O)CN[C@@H]1CCCc2c(-c3nnc(-c4ccc(OC(C)C)c(C#N)c4)s3)cccc21
InChIInChI=1S/C25H26N4O3S/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)27-14-23(30)31-3/h4,7-8,10-12,15,21,27H,5-6,9,14H2,1-3H3/t21-/m1/s1
InChIKeyOSTBLGJCCZYOJA-OAQYLSRUSA-N
MW462.58 g/mol
LogP4.67
Rot. Bonds7

About 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

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 (PubChem CID 71040769) has the molecular formula C25H26N4O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID71040769
Molecular FormulaC25H26N4O3S
Molecular Weight462.58 g/mol
Exact Mass462.17
IUPAC Namemethyl 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
SMILESCOC(=O)CN[C@@H]1CCCc2c(-c3nnc(-c4ccc(OC(C)C)c(C#N)c4)s3)cccc21
InChIInChI=1S/C25H26N4O3S/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)27-14-23(30)31-3/h4,7-8,10-12,15,21,27H,5-6,9,14H2,1-3H3/t21-/m1/s1
InChIKeyOSTBLGJCCZYOJA-OAQYLSRUSA-N
XLogP4.67
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-[(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
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
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
(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
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-[(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
5-[5-(5-amino-5,6,7,8-tetrahydronaphthalen-1-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;hydrochloride
CID 71014046
5-[5-[(1S)-1-amino-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;methyl 2-[[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoacetate
CID 159370996
2-(3-cyano-4-propan-2-yloxyphenyl)-5-[1-(sulfamoylamino)-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazole
CID 67301845
5-[5-(1-methyl-2,3-dihydro-1H-inden-4-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile
CID 76735852

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)CN[C@@H]1CCCc2c(-c3nnc(-c4ccc(OC(C)C)c(C#N)c4)s3)cccc21.
What is the InChIKey of 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?
The InChIKey is OSTBLGJCCZYOJA-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H26N4O3S/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)27-14-23(30)31-3/h4,7-8,10-12,15,21,27H,5-6,9,14H2,1-3H3/t21-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 462.58 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71040769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).