(3S)-3-amino-N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-1-carboxamide

C27H29N5O2S — CID 53234097

About (3S)-3-amino-N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-1-carboxamide

(3S)-3-amino-N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-1-carboxamide (PubChem CID 53234097) has the molecular formula C27H29N5O2S and a molecular weight of 487.63 g/mol. Its IUPAC name is (3S)-3-amino-N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: (3S)-3-amino-N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-1-carboxamide
• PubChem CID: 53234097
• Molecular Formula: C27H29N5O2S
• Molecular Weight: 487.63 g/mol
• Exact Mass: 487.20
• IUPAC Name: (3S)-3-amino-N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-1-carboxamide
• SMILES: CC(C)Oc1ccc(-c2ncc(-c3cccc4c3CC[C@@H]4NC(=O)N3CC[C@H](N)C3)s2)cc1C#N
• InChI: InChI=1S/C27H29N5O2S/c1-16(2)34-24-9-6-17(12-18(24)13-28)26-30-14-25(35-26)22-5-3-4-21-20(22)7-8-23(21)31-27(33)32-11-10-19(29)15-32/h3-6,9,12,14,16,19,23H,7-8,10-11,15,29H2,1-2H3,(H,31,33)/t19-,23-/m0/s1
• InChIKey: TUEMCVYRNWSUKM-CVDCTZTESA-N
• XLogP: 4.87
• TPSA: 104.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.63
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3S)-3-amino-N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-1-carboxamide (CID 53234097) is (3S)-3-amino-N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-1-carboxamide.

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

The canonical SMILES for (3S)-3-amino-N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-1-carboxamide is CC(C)Oc1ccc(-c2ncc(-c3cccc4c3CC[C@@H]4NC(=O)N3CC[C@H](N)C3)s2)cc1C#N.

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

The InChIKey is TUEMCVYRNWSUKM-CVDCTZTESA-N. The full InChI is InChI=1S/C27H29N5O2S/c1-16(2)34-24-9-6-17(12-18(24)13-28)26-30-14-25(35-26)22-5-3-4-21-20(22)7-8-23(21)31-27(33)32-11-10-19(29)15-32/h3-6,9,12,14,16,19,23H,7-8,10-11,15,29H2,1-2H3,(H,31,33)/t19-,23-/m0/s1.

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

(3S)-3-amino-N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-1-carboxamide has a molecular weight of 487.63 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-amino-N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 53234097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).