2-[[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-methyl-2,3-dihydro-1H-inden-1-yl]amino]propanoic acid

C25H26N4O4 — CID 67194796

IUPAC2-[[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-methyl-2,3-dihydro-1H-inden-1-yl]amino]propanoic acid
SMILESCc1ccc2c(c1-c1noc(-c3ccc(OC(C)C)c(C#N)c3)n1)CC[C@@H]2NC(C)C(=O)O
InChIInChI=1S/C25H26N4O4/c1-13(2)32-21-10-6-16(11-17(21)12-26)24-28-23(29-33-24)22-14(3)5-7-18-19(22)8-9-20(18)27-15(4)25(30)31/h5-7,10-11,13,15,20,27H,8-9H2,1-4H3,(H,30,31)/t15?,20-/m0/s1
InChIKeyUDJMXCKYJDQUON-MBABXSBOSA-N
MW446.51 g/mol
LogP4.42
Rot. Bonds7

About 2-[[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-methyl-2,3-dihydro-1H-inden-1-yl]amino]propanoic acid

2-[[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-methyl-2,3-dihydro-1H-inden-1-yl]amino]propanoic acid (PubChem CID 67194796) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is 2-[[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-methyl-2,3-dihydro-1H-inden-1-yl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-methyl-2,3-dihydro-1H-inden-1-yl]amino]propanoic acid
PubChem CID67194796
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Name2-[[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-methyl-2,3-dihydro-1H-inden-1-yl]amino]propanoic acid
SMILESCc1ccc2c(c1-c1noc(-c3ccc(OC(C)C)c(C#N)c3)n1)CC[C@@H]2NC(C)C(=O)O
InChIInChI=1S/C25H26N4O4/c1-13(2)32-21-10-6-16(11-17(21)12-26)24-28-23(29-33-24)22-14(3)5-7-18-19(22)8-9-20(18)27-15(4)25(30)31/h5-7,10-11,13,15,20,27H,8-9H2,1-4H3,(H,30,31)/t15?,20-/m0/s1
InChIKeyUDJMXCKYJDQUON-MBABXSBOSA-N
XLogP4.42
TPSA121.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-methyl-2,3-dihydro-1H-inden-1-yl]amino]propanoic acid with MolForge

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Related Compounds

5-[3-[(1R)-1-[[(2R)-3-oxobutan-2-yl]amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 58344779
5-[3-[1-(1-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 146476680
5-[3-[(1S)-1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 52938427
5-[3-[1-(1-hydroxybutan-2-ylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 58344659
2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]methylamino]propanoic acid
CID 123657072
N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-2-methoxyacetamide
CID 58344783
2-[[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]acetic acid
CID 67198246
(3S)-N-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-methylpyrrolidine-1-carboxamide
CID 58344651
5-[3-[(1R)-1-[[2-(azetidin-1-yl)-2-oxoethyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 52938927
5-[3-[(1R)-1-(3-oxobutylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;5-[3-[(1S)-1-(4-oxopentylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 123924648
(3R)-N-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-hydroxypyrrolidine-1-carboxamide
CID 58344892
5-[3-[1-[[(2S)-2,3-dihydroxypropyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 58344718

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-methyl-2,3-dihydro-1H-inden-1-yl]amino]propanoic acid?
The IUPAC name of 2-[[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-methyl-2,3-dihydro-1H-inden-1-yl]amino]propanoic acid (CID 67194796) is 2-[[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-methyl-2,3-dihydro-1H-inden-1-yl]amino]propanoic acid.
What is the SMILES notation for 2-[[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-methyl-2,3-dihydro-1H-inden-1-yl]amino]propanoic acid?
The canonical SMILES for 2-[[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-methyl-2,3-dihydro-1H-inden-1-yl]amino]propanoic acid is Cc1ccc2c(c1-c1noc(-c3ccc(OC(C)C)c(C#N)c3)n1)CC[C@@H]2NC(C)C(=O)O.
What is the InChIKey of 2-[[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-methyl-2,3-dihydro-1H-inden-1-yl]amino]propanoic acid?
The InChIKey is UDJMXCKYJDQUON-MBABXSBOSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-13(2)32-21-10-6-16(11-17(21)12-26)24-28-23(29-33-24)22-14(3)5-7-18-19(22)8-9-20(18)27-15(4)25(30)31/h5-7,10-11,13,15,20,27H,8-9H2,1-4H3,(H,30,31)/t15?,20-/m0/s1.
What are the key properties of 2-[[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-methyl-2,3-dihydro-1H-inden-1-yl]amino]propanoic acid?
2-[[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-methyl-2,3-dihydro-1H-inden-1-yl]amino]propanoic acid has a molecular weight of 446.51 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-methyl-2,3-dihydro-1H-inden-1-yl]amino]propanoic acid is sourced from PubChem (CID 67194796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).