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

C29H37N5O2S — CID 123948192

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

3-(dimethylamino)-N-[4-[2-[3-(methylamino)-4-propan-2-yloxyphenyl]-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-1-carboxamide (PubChem CID 123948192) has the molecular formula C29H37N5O2S and a molecular weight of 519.72 g/mol. Its IUPAC name is 3-(dimethylamino)-N-[4-[2-[3-(methylamino)-4-propan-2-yloxyphenyl]-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: 3-(dimethylamino)-N-[4-[2-[3-(methylamino)-4-propan-2-yloxyphenyl]-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-1-carboxamide
• PubChem CID: 123948192
• Molecular Formula: C29H37N5O2S
• Molecular Weight: 519.72 g/mol
• Exact Mass: 519.27
• IUPAC Name: 3-(dimethylamino)-N-[4-[2-[3-(methylamino)-4-propan-2-yloxyphenyl]-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-1-carboxamide
• SMILES: CNc1cc(-c2ncc(-c3cccc4c3CCC4NC(=O)N3CCC(N(C)C)C3)s2)ccc1OC(C)C
• InChI: InChI=1S/C29H37N5O2S/c1-18(2)36-26-12-9-19(15-25(26)30-3)28-31-16-27(37-28)23-8-6-7-22-21(23)10-11-24(22)32-29(35)34-14-13-20(17-34)33(4)5/h6-9,12,15-16,18,20,24,30H,10-11,13-14,17H2,1-5H3,(H,32,35)
• InChIKey: VFWCZKKEPNFUOP-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 69.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.72
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-(dimethylamino)-N-[4-[2-[3-(methylamino)-4-propan-2-yloxyphenyl]-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-1-carboxamide (CID 123948192) is 3-(dimethylamino)-N-[4-[2-[3-(methylamino)-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 3-(dimethylamino)-N-[4-[2-[3-(methylamino)-4-propan-2-yloxyphenyl]-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-1-carboxamide?

The canonical SMILES for 3-(dimethylamino)-N-[4-[2-[3-(methylamino)-4-propan-2-yloxyphenyl]-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-1-carboxamide is CNc1cc(-c2ncc(-c3cccc4c3CCC4NC(=O)N3CCC(N(C)C)C3)s2)ccc1OC(C)C.

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

The InChIKey is VFWCZKKEPNFUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O2S/c1-18(2)36-26-12-9-19(15-25(26)30-3)28-31-16-27(37-28)23-8-6-7-22-21(23)10-11-24(22)32-29(35)34-14-13-20(17-34)33(4)5/h6-9,12,15-16,18,20,24,30H,10-11,13-14,17H2,1-5H3,(H,32,35).

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

3-(dimethylamino)-N-[4-[2-[3-(methylamino)-4-propan-2-yloxyphenyl]-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-1-carboxamide has a molecular weight of 519.72 g/mol, XLogP of 5.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(dimethylamino)-N-[4-[2-[3-(methylamino)-4-propan-2-yloxyphenyl]-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 123948192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).