methyl N-[5-[4-[2-[[8-(2,3-dihydro-1H-isoindol-5-yl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamate

C29H34N8O4S2 — CID 174240532

About methyl N-[5-[4-[2-[[8-(2,3-dihydro-1H-isoindol-5-yl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamate

methyl N-[5-[4-[2-[[8-(2,3-dihydro-1H-isoindol-5-yl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamate (PubChem CID 174240532) has the molecular formula C29H34N8O4S2 and a molecular weight of 622.78 g/mol. Its IUPAC name is methyl N-[5-[4-[2-[[8-(2,3-dihydro-1H-isoindol-5-yl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[5-[4-[2-[[8-(2,3-dihydro-1H-isoindol-5-yl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamate
• PubChem CID: 174240532
• Molecular Formula: C29H34N8O4S2
• Molecular Weight: 622.78 g/mol
• Exact Mass: 622.21
• IUPAC Name: methyl N-[5-[4-[2-[[8-(2,3-dihydro-1H-isoindol-5-yl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamate
• SMILES: COC(=O)Nc1nc(C)c(S(=O)(=O)N2CCN(CC(C)Nc3ncnc4c(-c5ccc6c(c5)CNC6)cccc34)CC2)s1
• InChI: InChI=1S/C29H34N8O4S2/c1-18(16-36-9-11-37(12-10-36)43(39,40)27-19(2)34-28(42-27)35-29(38)41-3)33-26-24-6-4-5-23(25(24)31-17-32-26)20-7-8-21-14-30-15-22(21)13-20/h4-8,13,17-18,30H,9-12,14-16H2,1-3H3,(H,31,32,33)(H,34,35,38)
• InChIKey: VYAJXAAGTFJDLY-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 141.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.78
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl N-[5-[4-[2-[[8-(2,3-dihydro-1H-isoindol-5-yl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamate?

The IUPAC name of methyl N-[5-[4-[2-[[8-(2,3-dihydro-1H-isoindol-5-yl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamate (CID 174240532) is methyl N-[5-[4-[2-[[8-(2,3-dihydro-1H-isoindol-5-yl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamate.

What is the SMILES notation for methyl N-[5-[4-[2-[[8-(2,3-dihydro-1H-isoindol-5-yl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamate?

The canonical SMILES for methyl N-[5-[4-[2-[[8-(2,3-dihydro-1H-isoindol-5-yl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamate is COC(=O)Nc1nc(C)c(S(=O)(=O)N2CCN(CC(C)Nc3ncnc4c(-c5ccc6c(c5)CNC6)cccc34)CC2)s1.

What is the InChIKey of methyl N-[5-[4-[2-[[8-(2,3-dihydro-1H-isoindol-5-yl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamate?

The InChIKey is VYAJXAAGTFJDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N8O4S2/c1-18(16-36-9-11-37(12-10-36)43(39,40)27-19(2)34-28(42-27)35-29(38)41-3)33-26-24-6-4-5-23(25(24)31-17-32-26)20-7-8-21-14-30-15-22(21)13-20/h4-8,13,17-18,30H,9-12,14-16H2,1-3H3,(H,31,32,33)(H,34,35,38).

What are the key properties of methyl N-[5-[4-[2-[[8-(2,3-dihydro-1H-isoindol-5-yl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamate?

methyl N-[5-[4-[2-[[8-(2,3-dihydro-1H-isoindol-5-yl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamate has a molecular weight of 622.78 g/mol, XLogP of 3.65, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[5-[4-[2-[[8-(2,3-dihydro-1H-isoindol-5-yl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 174240532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).