N-(1-isocyanocyclopropyl)-1-methyl-7-[4-(2-methylpropanoyl)piperazin-1-yl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide

C29H42N8O4S2Si — CID 169045069

About N-(1-isocyanocyclopropyl)-1-methyl-7-[4-(2-methylpropanoyl)piperazin-1-yl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide

N-(1-isocyanocyclopropyl)-1-methyl-7-[4-(2-methylpropanoyl)piperazin-1-yl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide (PubChem CID 169045069) has the molecular formula C29H42N8O4S2Si and a molecular weight of 658.93 g/mol. Its IUPAC name is N-(1-isocyanocyclopropyl)-1-methyl-7-[4-(2-methylpropanoyl)piperazin-1-yl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide.

Molecular Properties

• Compound Name: N-(1-isocyanocyclopropyl)-1-methyl-7-[4-(2-methylpropanoyl)piperazin-1-yl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide
• PubChem CID: 169045069
• Molecular Formula: C29H42N8O4S2Si
• Molecular Weight: 658.93 g/mol
• Exact Mass: 658.25
• IUPAC Name: N-(1-isocyanocyclopropyl)-1-methyl-7-[4-(2-methylpropanoyl)piperazin-1-yl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide
• SMILES: [C-]#[N+]C1(N(COCC[Si](C)(C)C)S(=O)(=O)c2cc(N3CCN(C(=O)C(C)C)CC3)c3c(c2)c(-c2nnc(C)s2)nn3C)CC1
• InChI: InChI=1S/C29H42N8O4S2Si/c1-20(2)28(38)36-13-11-35(12-14-36)24-18-22(17-23-25(33-34(5)26(23)24)27-32-31-21(3)42-27)43(39,40)37(29(30-4)9-10-29)19-41-15-16-44(6,7)8/h17-18,20H,9-16,19H2,1-3,5-8H3
• InChIKey: VBQKWAISUQQFKO-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 118.12 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.93
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1-isocyanocyclopropyl)-1-methyl-7-[4-(2-methylpropanoyl)piperazin-1-yl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide?

The IUPAC name of N-(1-isocyanocyclopropyl)-1-methyl-7-[4-(2-methylpropanoyl)piperazin-1-yl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide (CID 169045069) is N-(1-isocyanocyclopropyl)-1-methyl-7-[4-(2-methylpropanoyl)piperazin-1-yl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide.

What is the SMILES notation for N-(1-isocyanocyclopropyl)-1-methyl-7-[4-(2-methylpropanoyl)piperazin-1-yl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide?

The canonical SMILES for N-(1-isocyanocyclopropyl)-1-methyl-7-[4-(2-methylpropanoyl)piperazin-1-yl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide is [C-]#[N+]C1(N(COCC[Si](C)(C)C)S(=O)(=O)c2cc(N3CCN(C(=O)C(C)C)CC3)c3c(c2)c(-c2nnc(C)s2)nn3C)CC1.

What is the InChIKey of N-(1-isocyanocyclopropyl)-1-methyl-7-[4-(2-methylpropanoyl)piperazin-1-yl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide?

The InChIKey is VBQKWAISUQQFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N8O4S2Si/c1-20(2)28(38)36-13-11-35(12-14-36)24-18-22(17-23-25(33-34(5)26(23)24)27-32-31-21(3)42-27)43(39,40)37(29(30-4)9-10-29)19-41-15-16-44(6,7)8/h17-18,20H,9-16,19H2,1-3,5-8H3.

What are the key properties of N-(1-isocyanocyclopropyl)-1-methyl-7-[4-(2-methylpropanoyl)piperazin-1-yl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide?

N-(1-isocyanocyclopropyl)-1-methyl-7-[4-(2-methylpropanoyl)piperazin-1-yl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide has a molecular weight of 658.93 g/mol, XLogP of 4.42, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-isocyanocyclopropyl)-1-methyl-7-[4-(2-methylpropanoyl)piperazin-1-yl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)-N-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide is sourced from PubChem (CID 169045069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).