(3R)-N-[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-3-(dimethylamino)pyrrolidine-1-carboxamide

C28H32N6O2S — CID 58367175

About (3R)-N-[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-3-(dimethylamino)pyrrolidine-1-carboxamide

(3R)-N-[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-3-(dimethylamino)pyrrolidine-1-carboxamide (PubChem CID 58367175) has the molecular formula C28H32N6O2S and a molecular weight of 516.67 g/mol. Its IUPAC name is (3R)-N-[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-3-(dimethylamino)pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-3-(dimethylamino)pyrrolidine-1-carboxamide
• PubChem CID: 58367175
• Molecular Formula: C28H32N6O2S
• Molecular Weight: 516.67 g/mol
• Exact Mass: 516.23
• IUPAC Name: (3R)-N-[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-3-(dimethylamino)pyrrolidine-1-carboxamide
• SMILES: CC(C)Oc1ccc(-c2nnc(-c3cccc4c3CC[C@H]4NC(=O)N3CC[C@@H](N(C)C)C3)s2)cc1C#N
• InChI: InChI=1S/C28H32N6O2S/c1-17(2)36-25-11-8-18(14-19(25)15-29)26-31-32-27(37-26)23-7-5-6-22-21(23)9-10-24(22)30-28(35)34-13-12-20(16-34)33(3)4/h5-8,11,14,17,20,24H,9-10,12-13,16H2,1-4H3,(H,30,35)/t20-,24-/m1/s1
• InChIKey: QMNYNPZAMJEPOZ-HYBUGGRVSA-N
• XLogP: 4.86
• TPSA: 94.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.67
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-3-(dimethylamino)pyrrolidine-1-carboxamide?

The IUPAC name of (3R)-N-[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-3-(dimethylamino)pyrrolidine-1-carboxamide (CID 58367175) is (3R)-N-[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-3-(dimethylamino)pyrrolidine-1-carboxamide.

What is the SMILES notation for (3R)-N-[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-3-(dimethylamino)pyrrolidine-1-carboxamide?

The canonical SMILES for (3R)-N-[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-3-(dimethylamino)pyrrolidine-1-carboxamide is CC(C)Oc1ccc(-c2nnc(-c3cccc4c3CC[C@H]4NC(=O)N3CC[C@@H](N(C)C)C3)s2)cc1C#N.

What is the InChIKey of (3R)-N-[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-3-(dimethylamino)pyrrolidine-1-carboxamide?

The InChIKey is QMNYNPZAMJEPOZ-HYBUGGRVSA-N. The full InChI is InChI=1S/C28H32N6O2S/c1-17(2)36-25-11-8-18(14-19(25)15-29)26-31-32-27(37-26)23-7-5-6-22-21(23)9-10-24(22)30-28(35)34-13-12-20(16-34)33(3)4/h5-8,11,14,17,20,24H,9-10,12-13,16H2,1-4H3,(H,30,35)/t20-,24-/m1/s1.

What are the key properties of (3R)-N-[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-3-(dimethylamino)pyrrolidine-1-carboxamide?

(3R)-N-[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-3-(dimethylamino)pyrrolidine-1-carboxamide has a molecular weight of 516.67 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-3-(dimethylamino)pyrrolidine-1-carboxamide is sourced from PubChem (CID 58367175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).