methyl 2-[[(1R)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-2,3,4,6-tetrahydro-1H-naphthalen-1-yl]amino]acetate

C26H30N4O3S — CID 163667531

IUPACmethyl 2-[[(1R)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-2,3,4,6-tetrahydro-1H-naphthalen-1-yl]amino]acetate
SMILESCOC(=O)CN[C@@H]1CCCC2=C1C=CCC2(C)c1nnc(-c2ccc(OC(C)C)c(C#N)c2)s1
InChIInChI=1S/C26H30N4O3S/c1-16(2)33-22-11-10-17(13-18(22)14-27)24-29-30-25(34-24)26(3)12-6-7-19-20(26)8-5-9-21(19)28-15-23(31)32-4/h6-7,10-11,13,16,21,28H,5,8-9,12,15H2,1-4H3/t21-,26?/m1/s1
InChIKeyIZTWMFWSKDWGHT-OSMGYRLQSA-N
MW478.62 g/mol
LogP4.69
Rot. Bonds7

About methyl 2-[[(1R)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-2,3,4,6-tetrahydro-1H-naphthalen-1-yl]amino]acetate

methyl 2-[[(1R)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-2,3,4,6-tetrahydro-1H-naphthalen-1-yl]amino]acetate (PubChem CID 163667531) has the molecular formula C26H30N4O3S and a molecular weight of 478.62 g/mol. Its IUPAC name is methyl 2-[[(1R)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-2,3,4,6-tetrahydro-1H-naphthalen-1-yl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(1R)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-2,3,4,6-tetrahydro-1H-naphthalen-1-yl]amino]acetate
PubChem CID163667531
Molecular FormulaC26H30N4O3S
Molecular Weight478.62 g/mol
Exact Mass478.20
IUPAC Namemethyl 2-[[(1R)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-2,3,4,6-tetrahydro-1H-naphthalen-1-yl]amino]acetate
SMILESCOC(=O)CN[C@@H]1CCCC2=C1C=CCC2(C)c1nnc(-c2ccc(OC(C)C)c(C#N)c2)s1
InChIInChI=1S/C26H30N4O3S/c1-16(2)33-22-11-10-17(13-18(22)14-27)24-29-30-25(34-24)26(3)12-6-7-19-20(26)8-5-9-21(19)28-15-23(31)32-4/h6-7,10-11,13,16,21,28H,5,8-9,12,15H2,1-4H3/t21-,26?/m1/s1
InChIKeyIZTWMFWSKDWGHT-OSMGYRLQSA-N
XLogP4.69
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 54.69
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]-5-methyl-2,3,4,6-tetrahydro-1H-naphthalen-1-yl]amino]acetate with MolForge

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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]-5-methyl-2,3,4,6-tetrahydro-1H-naphthalen-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]-5-methyl-2,3,4,6-tetrahydro-1H-naphthalen-1-yl]amino]acetate (CID 163667531) is methyl 2-[[(1R)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-2,3,4,6-tetrahydro-1H-naphthalen-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]-5-methyl-2,3,4,6-tetrahydro-1H-naphthalen-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]-5-methyl-2,3,4,6-tetrahydro-1H-naphthalen-1-yl]amino]acetate is COC(=O)CN[C@@H]1CCCC2=C1C=CCC2(C)c1nnc(-c2ccc(OC(C)C)c(C#N)c2)s1.
What is the InChIKey of methyl 2-[[(1R)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-2,3,4,6-tetrahydro-1H-naphthalen-1-yl]amino]acetate?
The InChIKey is IZTWMFWSKDWGHT-OSMGYRLQSA-N. The full InChI is InChI=1S/C26H30N4O3S/c1-16(2)33-22-11-10-17(13-18(22)14-27)24-29-30-25(34-24)26(3)12-6-7-19-20(26)8-5-9-21(19)28-15-23(31)32-4/h6-7,10-11,13,16,21,28H,5,8-9,12,15H2,1-4H3/t21-,26?/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]-5-methyl-2,3,4,6-tetrahydro-1H-naphthalen-1-yl]amino]acetate?
methyl 2-[[(1R)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-2,3,4,6-tetrahydro-1H-naphthalen-1-yl]amino]acetate has a molecular weight of 478.62 g/mol, XLogP of 4.69, 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]-5-methyl-2,3,4,6-tetrahydro-1H-naphthalen-1-yl]amino]acetate is sourced from PubChem (CID 163667531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).