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

C30H35N5O2S — CID 58367116

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

N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-4-(dimethylamino)piperidine-1-carboxamide (PubChem CID 58367116) has the molecular formula C30H35N5O2S and a molecular weight of 529.71 g/mol. Its IUPAC name is N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-4-(dimethylamino)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-4-(dimethylamino)piperidine-1-carboxamide
• PubChem CID: 58367116
• Molecular Formula: C30H35N5O2S
• Molecular Weight: 529.71 g/mol
• Exact Mass: 529.25
• IUPAC Name: N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-4-(dimethylamino)piperidine-1-carboxamide
• SMILES: CC(C)Oc1ccc(-c2ncc(-c3cccc4c3CC[C@@H]4NC(=O)N3CCC(N(C)C)CC3)s2)cc1C#N
• InChI: InChI=1S/C30H35N5O2S/c1-19(2)37-27-11-8-20(16-21(27)17-31)29-32-18-28(38-29)25-7-5-6-24-23(25)9-10-26(24)33-30(36)35-14-12-22(13-15-35)34(3)4/h5-8,11,16,18-19,22,26H,9-10,12-15H2,1-4H3,(H,33,36)/t26-/m0/s1
• InChIKey: VCGZMJZCYWCLDB-SANMLTNESA-N
• XLogP: 5.86
• TPSA: 81.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.71
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-4-(dimethylamino)piperidine-1-carboxamide (CID 58367116) is N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-4-(dimethylamino)piperidine-1-carboxamide.

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

The canonical SMILES for N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-4-(dimethylamino)piperidine-1-carboxamide is CC(C)Oc1ccc(-c2ncc(-c3cccc4c3CC[C@@H]4NC(=O)N3CCC(N(C)C)CC3)s2)cc1C#N.

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

The InChIKey is VCGZMJZCYWCLDB-SANMLTNESA-N. The full InChI is InChI=1S/C30H35N5O2S/c1-19(2)37-27-11-8-20(16-21(27)17-31)29-32-18-28(38-29)25-7-5-6-24-23(25)9-10-26(24)33-30(36)35-14-12-22(13-15-35)34(3)4/h5-8,11,16,18-19,22,26H,9-10,12-15H2,1-4H3,(H,33,36)/t26-/m0/s1.

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

N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-4-(dimethylamino)piperidine-1-carboxamide has a molecular weight of 529.71 g/mol, XLogP of 5.86, 6 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-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-4-(dimethylamino)piperidine-1-carboxamide is sourced from PubChem (CID 58367116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).