5-[5-[(1S)-1-amino-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;tert-butyl N-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]carbamate;methane

C48H52N8O4S2 — CID 160615929

About 5-[5-[(1S)-1-amino-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;tert-butyl N-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]carbamate;methane

5-[5-[(1S)-1-amino-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;tert-butyl N-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]carbamate;methane (PubChem CID 160615929) has the molecular formula C48H52N8O4S2 and a molecular weight of 869.13 g/mol. Its IUPAC name is 5-[5-[(1S)-1-amino-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;tert-butyl N-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]carbamate;methane.

Molecular Properties

• Compound Name: 5-[5-[(1S)-1-amino-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;tert-butyl N-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]carbamate;methane
• PubChem CID: 160615929
• Molecular Formula: C48H52N8O4S2
• Molecular Weight: 869.13 g/mol
• Exact Mass: 868.36
• IUPAC Name: 5-[5-[(1S)-1-amino-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;tert-butyl N-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]carbamate;methane
• SMILES: C.CC(C)Oc1ccc(-c2nnc(-c3cccc4c3CC[C@@H]4N)s2)cc1C#N.CC(C)Oc1ccc(-c2nnc(-c3cccc4c3CC[C@@H]4NC(=O)OC(C)(C)C)s2)cc1C#N
• InChI: InChI=1S/C26H28N4O3S.C21H20N4OS.CH4/c1-15(2)32-22-12-9-16(13-17(22)14-27)23-29-30-24(34-23)20-8-6-7-19-18(20)10-11-21(19)28-25(31)33-26(3,4)5;1-12(2)26-19-9-6-13(10-14(19)11-22)20-24-25-21(27-20)17-5-3-4-16-15(17)7-8-18(16)23;/h6-9,12-13,15,21H,10-11H2,1-5H3,(H,28,31);3-6,9-10,12,18H,7-8,23H2,1-2H3;1H4/t21-;18-;/m00./s1
• InChIKey: RGBYKDLGMMTQEW-SVMNOAKXSA-N
• XLogP: 11.16
• TPSA: 181.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	869.13
LogP ≤ 5	11.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(1S)-1-amino-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;tert-butyl N-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]carbamate;methane?

The IUPAC name of 5-[5-[(1S)-1-amino-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;tert-butyl N-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]carbamate;methane (CID 160615929) is 5-[5-[(1S)-1-amino-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;tert-butyl N-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]carbamate;methane.

What is the SMILES notation for 5-[5-[(1S)-1-amino-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;tert-butyl N-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]carbamate;methane?

The canonical SMILES for 5-[5-[(1S)-1-amino-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;tert-butyl N-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]carbamate;methane is C.CC(C)Oc1ccc(-c2nnc(-c3cccc4c3CC[C@@H]4N)s2)cc1C#N.CC(C)Oc1ccc(-c2nnc(-c3cccc4c3CC[C@@H]4NC(=O)OC(C)(C)C)s2)cc1C#N.

What is the InChIKey of 5-[5-[(1S)-1-amino-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;tert-butyl N-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]carbamate;methane?

The InChIKey is RGBYKDLGMMTQEW-SVMNOAKXSA-N. The full InChI is InChI=1S/C26H28N4O3S.C21H20N4OS.CH4/c1-15(2)32-22-12-9-16(13-17(22)14-27)23-29-30-24(34-23)20-8-6-7-19-18(20)10-11-21(19)28-25(31)33-26(3,4)5;1-12(2)26-19-9-6-13(10-14(19)11-22)20-24-25-21(27-20)17-5-3-4-16-15(17)7-8-18(16)23;/h6-9,12-13,15,21H,10-11H2,1-5H3,(H,28,31);3-6,9-10,12,18H,7-8,23H2,1-2H3;1H4/t21-;18-;/m00./s1.

What are the key properties of 5-[5-[(1S)-1-amino-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;tert-butyl N-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]carbamate;methane?

5-[5-[(1S)-1-amino-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;tert-butyl N-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]carbamate;methane has a molecular weight of 869.13 g/mol, XLogP of 11.16, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(1S)-1-amino-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;tert-butyl N-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]carbamate;methane is sourced from PubChem (CID 160615929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).