N-[(1S)-4-[2-[3-(dimethylamino)-4-propan-2-yloxyphenyl]-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-pyrrolidin-1-ylacetamide

C29H36N4O2S — CID 139438114

About N-[(1S)-4-[2-[3-(dimethylamino)-4-propan-2-yloxyphenyl]-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-pyrrolidin-1-ylacetamide

N-[(1S)-4-[2-[3-(dimethylamino)-4-propan-2-yloxyphenyl]-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-pyrrolidin-1-ylacetamide (PubChem CID 139438114) has the molecular formula C29H36N4O2S and a molecular weight of 504.70 g/mol. Its IUPAC name is N-[(1S)-4-[2-[3-(dimethylamino)-4-propan-2-yloxyphenyl]-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-pyrrolidin-1-ylacetamide.

Molecular Properties

• Compound Name: N-[(1S)-4-[2-[3-(dimethylamino)-4-propan-2-yloxyphenyl]-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-pyrrolidin-1-ylacetamide
• PubChem CID: 139438114
• Molecular Formula: C29H36N4O2S
• Molecular Weight: 504.70 g/mol
• Exact Mass: 504.26
• IUPAC Name: N-[(1S)-4-[2-[3-(dimethylamino)-4-propan-2-yloxyphenyl]-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-pyrrolidin-1-ylacetamide
• SMILES: CC(C)Oc1ccc(-c2ncc(-c3cccc4c3CC[C@@H]4NC(=O)CN3CCCC3)s2)cc1N(C)C
• InChI: InChI=1S/C29H36N4O2S/c1-19(2)35-26-13-10-20(16-25(26)32(3)4)29-30-17-27(36-29)23-9-7-8-22-21(23)11-12-24(22)31-28(34)18-33-14-5-6-15-33/h7-10,13,16-17,19,24H,5-6,11-12,14-15,18H2,1-4H3,(H,31,34)/t24-/m0/s1
• InChIKey: QHTRUDAGJGYIOF-DEOSSOPVSA-N
• XLogP: 5.53
• TPSA: 57.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.70
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-4-[2-[3-(dimethylamino)-4-propan-2-yloxyphenyl]-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-pyrrolidin-1-ylacetamide (CID 139438114) is N-[(1S)-4-[2-[3-(dimethylamino)-4-propan-2-yloxyphenyl]-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-pyrrolidin-1-ylacetamide.

What is the SMILES notation for N-[(1S)-4-[2-[3-(dimethylamino)-4-propan-2-yloxyphenyl]-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-pyrrolidin-1-ylacetamide?

The canonical SMILES for N-[(1S)-4-[2-[3-(dimethylamino)-4-propan-2-yloxyphenyl]-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-pyrrolidin-1-ylacetamide is CC(C)Oc1ccc(-c2ncc(-c3cccc4c3CC[C@@H]4NC(=O)CN3CCCC3)s2)cc1N(C)C.

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

The InChIKey is QHTRUDAGJGYIOF-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H36N4O2S/c1-19(2)35-26-13-10-20(16-25(26)32(3)4)29-30-17-27(36-29)23-9-7-8-22-21(23)11-12-24(22)31-28(34)18-33-14-5-6-15-33/h7-10,13,16-17,19,24H,5-6,11-12,14-15,18H2,1-4H3,(H,31,34)/t24-/m0/s1.

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

N-[(1S)-4-[2-[3-(dimethylamino)-4-propan-2-yloxyphenyl]-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-pyrrolidin-1-ylacetamide has a molecular weight of 504.70 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-4-[2-[3-(dimethylamino)-4-propan-2-yloxyphenyl]-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-pyrrolidin-1-ylacetamide is sourced from PubChem (CID 139438114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).