3-[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-1,1-dimethylurea;3-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-1,1-dimethylurea;methyl N-[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]carbamate;5-[5-[(1R)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile;5-[5-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile

C117H116N18O9S5 — CID 157157669

IUPAC3-[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-1,1-dimethylurea;3-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-1,1-dimethylurea;methyl N-[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]carbamate;5-[5-[(1R)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile;5-[5-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(-c2ncc(-c3cccc4c3CC[C@@H]4C)s2)cc1C#N.CC(C)Oc1ccc(-c2ncc(-c3cccc4c3CC[C@H]4C)s2)cc1C#N.CC(C)Oc1ccc(-c2nnc(-c3cccc4c3CC[C@@H]4NC(=O)N(C)C)s2)cc1C#N.CC(C)Oc1ccc(-c2nnc(-c3cccc4c3CC[C@H]4NC(=O)N(C)C)s2)cc1C#N.COC(=O)N[C@@H]1CCc2c(-c3nnc(-c4ccc(OC(C)C)c(C#N)c4)s3)cccc21
InChIInChI=1S/2C24H25N5O2S.C23H22N4O3S.2C23H22N2OS/c2*1-14(2)31-21-11-8-15(12-16(21)13-25)22-27-28-23(32-22)19-7-5-6-18-17(19)9-10-20(18)26-24(30)29(3)4;1-13(2)30-20-10-7-14(11-15(20)12-24)21-26-27-22(31-21)18-6-4-5-17-16(18)8-9-19(17)25-23(28)29-3;2*1-14(2)26-21-10-8-16(11-17(21)12-24)23-25-13-22(27-23)20-6-4-5-18-15(3)7-9-19(18)20/h2*5-8,11-12,14,20H,9-10H2,1-4H3,(H,26,30);4-7,10-11,13,19H,8-9H2,1-3H3,(H,25,28);2*4-6,8,10-11,13-15H,7,9H2,1-3H3/t2*20-;19-;2*15-/m10110/s1
InChIKeyALZUIPGVIZNYTB-YCXQODLQSA-N
MW2078.67 g/mol
LogP26.82
Rot. Bonds23

About 3-[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-1,1-dimethylurea;3-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-1,1-dimethylurea;methyl N-[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]carbamate;5-[5-[(1R)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile;5-[5-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile

3-[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-1,1-dimethylurea;3-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-1,1-dimethylurea;methyl N-[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]carbamate;5-[5-[(1R)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile;5-[5-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile (PubChem CID 157157669) has the molecular formula C117H116N18O9S5 and a molecular weight of 2078.67 g/mol. Its IUPAC name is 3-[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-1,1-dimethylurea;3-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-1,1-dimethylurea;methyl N-[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]carbamate;5-[5-[(1R)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile;5-[5-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name3-[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-1,1-dimethylurea;3-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-1,1-dimethylurea;methyl N-[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]carbamate;5-[5-[(1R)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile;5-[5-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile
PubChem CID157157669
Molecular FormulaC117H116N18O9S5
Molecular Weight2078.67 g/mol
Exact Mass2076.78
IUPAC Name3-[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-1,1-dimethylurea;3-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-1,1-dimethylurea;methyl N-[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]carbamate;5-[5-[(1R)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile;5-[5-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(-c2ncc(-c3cccc4c3CC[C@@H]4C)s2)cc1C#N.CC(C)Oc1ccc(-c2ncc(-c3cccc4c3CC[C@H]4C)s2)cc1C#N.CC(C)Oc1ccc(-c2nnc(-c3cccc4c3CC[C@@H]4NC(=O)N(C)C)s2)cc1C#N.CC(C)Oc1ccc(-c2nnc(-c3cccc4c3CC[C@H]4NC(=O)N(C)C)s2)cc1C#N.COC(=O)N[C@@H]1CCc2c(-c3nnc(-c4ccc(OC(C)C)c(C#N)c4)s3)cccc21
InChIInChI=1S/2C24H25N5O2S.C23H22N4O3S.2C23H22N2OS/c2*1-14(2)31-21-11-8-15(12-16(21)13-25)22-27-28-23(32-22)19-7-5-6-18-17(19)9-10-20(18)26-24(30)29(3)4;1-13(2)30-20-10-7-14(11-15(20)12-24)21-26-27-22(31-21)18-6-4-5-17-16(18)8-9-19(17)25-23(28)29-3;2*1-14(2)26-21-10-8-16(11-17(21)12-24)23-25-13-22(27-23)20-6-4-5-18-15(3)7-9-19(18)20/h2*5-8,11-12,14,20H,9-10H2,1-4H3,(H,26,30);4-7,10-11,13,19H,8-9H2,1-3H3,(H,25,28);2*4-6,8,10-11,13-15H,7,9H2,1-3H3/t2*20-;19-;2*15-/m10110/s1
InChIKeyALZUIPGVIZNYTB-YCXQODLQSA-N
XLogP26.82
TPSA371.23 Ų
H-Bond Donors3
H-Bond Acceptors27
Rotatable Bonds23
Heavy Atoms149
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002078.67
LogP ≤ 526.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1027

Analyze 3-[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-1,1-dimethylurea;3-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-1,1-dimethylurea;methyl N-[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]carbamate;5-[5-[(1R)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile;5-[5-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-1,1-dimethylurea;3-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-1,1-dimethylurea;methyl N-[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]carbamate;5-[5-[(1R)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile;5-[5-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile?
The IUPAC name of 3-[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-1,1-dimethylurea;3-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-1,1-dimethylurea;methyl N-[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]carbamate;5-[5-[(1R)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile;5-[5-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile (CID 157157669) is 3-[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-1,1-dimethylurea;3-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-1,1-dimethylurea;methyl N-[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]carbamate;5-[5-[(1R)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile;5-[5-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile.
What is the SMILES notation for 3-[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-1,1-dimethylurea;3-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-1,1-dimethylurea;methyl N-[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]carbamate;5-[5-[(1R)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile;5-[5-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile?
The canonical SMILES for 3-[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-1,1-dimethylurea;3-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-1,1-dimethylurea;methyl N-[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]carbamate;5-[5-[(1R)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile;5-[5-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile is CC(C)Oc1ccc(-c2ncc(-c3cccc4c3CC[C@@H]4C)s2)cc1C#N.CC(C)Oc1ccc(-c2ncc(-c3cccc4c3CC[C@H]4C)s2)cc1C#N.CC(C)Oc1ccc(-c2nnc(-c3cccc4c3CC[C@@H]4NC(=O)N(C)C)s2)cc1C#N.CC(C)Oc1ccc(-c2nnc(-c3cccc4c3CC[C@H]4NC(=O)N(C)C)s2)cc1C#N.COC(=O)N[C@@H]1CCc2c(-c3nnc(-c4ccc(OC(C)C)c(C#N)c4)s3)cccc21.
What is the InChIKey of 3-[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-1,1-dimethylurea;3-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-1,1-dimethylurea;methyl N-[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]carbamate;5-[5-[(1R)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile;5-[5-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile?
The InChIKey is ALZUIPGVIZNYTB-YCXQODLQSA-N. The full InChI is InChI=1S/2C24H25N5O2S.C23H22N4O3S.2C23H22N2OS/c2*1-14(2)31-21-11-8-15(12-16(21)13-25)22-27-28-23(32-22)19-7-5-6-18-17(19)9-10-20(18)26-24(30)29(3)4;1-13(2)30-20-10-7-14(11-15(20)12-24)21-26-27-22(31-21)18-6-4-5-17-16(18)8-9-19(17)25-23(28)29-3;2*1-14(2)26-21-10-8-16(11-17(21)12-24)23-25-13-22(27-23)20-6-4-5-18-15(3)7-9-19(18)20/h2*5-8,11-12,14,20H,9-10H2,1-4H3,(H,26,30);4-7,10-11,13,19H,8-9H2,1-3H3,(H,25,28);2*4-6,8,10-11,13-15H,7,9H2,1-3H3/t2*20-;19-;2*15-/m10110/s1.
What are the key properties of 3-[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-1,1-dimethylurea;3-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-1,1-dimethylurea;methyl N-[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]carbamate;5-[5-[(1R)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile;5-[5-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile?
3-[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-1,1-dimethylurea;3-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-1,1-dimethylurea;methyl N-[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]carbamate;5-[5-[(1R)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile;5-[5-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile has a molecular weight of 2078.67 g/mol, XLogP of 26.82, 23 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-1,1-dimethylurea;3-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-1,1-dimethylurea;methyl N-[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]carbamate;5-[5-[(1R)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile;5-[5-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 157157669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).