2-[[(1S)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]-N,N-dimethylacetamide

C25H27N5O2S — CID 58367183

About 2-[[(1S)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]-N,N-dimethylacetamide

2-[[(1S)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]-N,N-dimethylacetamide (PubChem CID 58367183) has the molecular formula C25H27N5O2S and a molecular weight of 461.59 g/mol. Its IUPAC name is 2-[[(1S)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[[(1S)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]-N,N-dimethylacetamide
• PubChem CID: 58367183
• Molecular Formula: C25H27N5O2S
• Molecular Weight: 461.59 g/mol
• Exact Mass: 461.19
• IUPAC Name: 2-[[(1S)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]-N,N-dimethylacetamide
• SMILES: [C-]#[N+]c1cc(-c2nnc(-c3cccc4c3CC[C@@H]4NCC(=O)N(C)C)s2)ccc1OC(C)C
• InChI: InChI=1S/C25H27N5O2S/c1-15(2)32-22-12-9-16(13-21(22)26-3)24-28-29-25(33-24)19-8-6-7-18-17(19)10-11-20(18)27-14-23(31)30(4)5/h6-9,12-13,15,20,27H,10-11,14H2,1-2,4-5H3/t20-/m0/s1
• InChIKey: BZQORXCIVYDSPL-FQEVSTJZSA-N
• XLogP: 4.88
• TPSA: 71.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.59
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]-N,N-dimethylacetamide?

The IUPAC name of 2-[[(1S)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]-N,N-dimethylacetamide (CID 58367183) is 2-[[(1S)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[[(1S)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]-N,N-dimethylacetamide?

The canonical SMILES for 2-[[(1S)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]-N,N-dimethylacetamide is [C-]#[N+]c1cc(-c2nnc(-c3cccc4c3CC[C@@H]4NCC(=O)N(C)C)s2)ccc1OC(C)C.

What is the InChIKey of 2-[[(1S)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]-N,N-dimethylacetamide?

The InChIKey is BZQORXCIVYDSPL-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H27N5O2S/c1-15(2)32-22-12-9-16(13-21(22)26-3)24-28-29-25(33-24)19-8-6-7-18-17(19)10-11-20(18)27-14-23(31)30(4)5/h6-9,12-13,15,20,27H,10-11,14H2,1-2,4-5H3/t20-/m0/s1.

What are the key properties of 2-[[(1S)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]-N,N-dimethylacetamide?

2-[[(1S)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]-N,N-dimethylacetamide has a molecular weight of 461.59 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 58367183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).