[5-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-1,2,3,4-tetrahydronaphthalen-1-yl] N-tert-butylcarbamate

C28H31N3O3S — CID 123788329

IUPAC[5-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-1,2,3,4-tetrahydronaphthalen-1-yl] N-tert-butylcarbamate
SMILESCC(C)Oc1ccc(-c2ncc(-c3cccc4c3CCCC4OC(=O)NC(C)(C)C)s2)cc1C#N
InChIInChI=1S/C28H31N3O3S/c1-17(2)33-23-13-12-18(14-19(23)15-29)26-30-16-25(35-26)22-10-6-9-21-20(22)8-7-11-24(21)34-27(32)31-28(3,4)5/h6,9-10,12-14,16-17,24H,7-8,11H2,1-5H3,(H,31,32)
InChIKeyYAORERXOWIEJEF-UHFFFAOYSA-N
MW489.64 g/mol
LogP7.04
Rot. Bonds5

About [5-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-1,2,3,4-tetrahydronaphthalen-1-yl] N-tert-butylcarbamate

[5-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-1,2,3,4-tetrahydronaphthalen-1-yl] N-tert-butylcarbamate (PubChem CID 123788329) has the molecular formula C28H31N3O3S and a molecular weight of 489.64 g/mol. Its IUPAC name is [5-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-1,2,3,4-tetrahydronaphthalen-1-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[5-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-1,2,3,4-tetrahydronaphthalen-1-yl] N-tert-butylcarbamate
PubChem CID123788329
Molecular FormulaC28H31N3O3S
Molecular Weight489.64 g/mol
Exact Mass489.21
IUPAC Name[5-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-1,2,3,4-tetrahydronaphthalen-1-yl] N-tert-butylcarbamate
SMILESCC(C)Oc1ccc(-c2ncc(-c3cccc4c3CCCC4OC(=O)NC(C)(C)C)s2)cc1C#N
InChIInChI=1S/C28H31N3O3S/c1-17(2)33-23-13-12-18(14-19(23)15-29)26-30-16-25(35-26)22-10-6-9-21-20(22)8-7-11-24(21)34-27(32)31-28(3,4)5/h6,9-10,12-14,16-17,24H,7-8,11H2,1-5H3,(H,31,32)
InChIKeyYAORERXOWIEJEF-UHFFFAOYSA-N
XLogP7.04
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.64
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[5-[(5S)-5-amino-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile;hydrochloride
CID 118451216
N-[(1R)-5-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]methanesulfonamide
CID 118460372
2-(3-cyano-4-propan-2-yloxyphenyl)-5-[(5R)-5-(sulfamoylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3-thiazole
CID 71014008
N-[(1R)-5-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]propane-1-sulfonamide
CID 118460435
N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-(dimethylamino)acetamide
CID 53233436
2-(3-cyano-4-propan-2-yloxyphenyl)-5-[(1S)-1-(sulfamoylamino)-2,3-dihydro-1H-inden-4-yl]-1,3-thiazole
CID 58367097
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
N-[(1R)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]ethenesulfonamide
CID 58367130
(3S)-3-amino-N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-1-carboxamide
CID 53234097
N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-4-(dimethylamino)piperidine-1-carboxamide
CID 58367116
5-[5-[(1S)-1-[(2-oxo-2-piperazin-1-ylethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile
CID 53233215
N-[(1R)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]butane-1-sulfonamide
CID 58367163

Frequently Asked Questions

What is the IUPAC name of [5-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-1,2,3,4-tetrahydronaphthalen-1-yl] N-tert-butylcarbamate?
The IUPAC name of [5-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-1,2,3,4-tetrahydronaphthalen-1-yl] N-tert-butylcarbamate (CID 123788329) is [5-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-1,2,3,4-tetrahydronaphthalen-1-yl] N-tert-butylcarbamate.
What is the SMILES notation for [5-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-1,2,3,4-tetrahydronaphthalen-1-yl] N-tert-butylcarbamate?
The canonical SMILES for [5-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-1,2,3,4-tetrahydronaphthalen-1-yl] N-tert-butylcarbamate is CC(C)Oc1ccc(-c2ncc(-c3cccc4c3CCCC4OC(=O)NC(C)(C)C)s2)cc1C#N.
What is the InChIKey of [5-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-1,2,3,4-tetrahydronaphthalen-1-yl] N-tert-butylcarbamate?
The InChIKey is YAORERXOWIEJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3S/c1-17(2)33-23-13-12-18(14-19(23)15-29)26-30-16-25(35-26)22-10-6-9-21-20(22)8-7-11-24(21)34-27(32)31-28(3,4)5/h6,9-10,12-14,16-17,24H,7-8,11H2,1-5H3,(H,31,32).
What are the key properties of [5-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-1,2,3,4-tetrahydronaphthalen-1-yl] N-tert-butylcarbamate?
[5-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-1,2,3,4-tetrahydronaphthalen-1-yl] N-tert-butylcarbamate has a molecular weight of 489.64 g/mol, XLogP of 7.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-1,2,3,4-tetrahydronaphthalen-1-yl] N-tert-butylcarbamate is sourced from PubChem (CID 123788329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).