tert-butyl 4-[2-[[5-methyl-4-(1-methyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperazine-1-carboxylate;2-methylbenzaldehyde

C32H41N5O4S — CID 144711669

About tert-butyl 4-[2-[[5-methyl-4-(1-methyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperazine-1-carboxylate;2-methylbenzaldehyde

tert-butyl 4-[2-[[5-methyl-4-(1-methyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperazine-1-carboxylate;2-methylbenzaldehyde (PubChem CID 144711669) has the molecular formula C32H41N5O4S and a molecular weight of 591.78 g/mol. Its IUPAC name is tert-butyl 4-[2-[[5-methyl-4-(1-methyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperazine-1-carboxylate;2-methylbenzaldehyde.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[[5-methyl-4-(1-methyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperazine-1-carboxylate;2-methylbenzaldehyde
• PubChem CID: 144711669
• Molecular Formula: C32H41N5O4S
• Molecular Weight: 591.78 g/mol
• Exact Mass: 591.29
• IUPAC Name: tert-butyl 4-[2-[[5-methyl-4-(1-methyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperazine-1-carboxylate;2-methylbenzaldehyde
• SMILES: Cc1ccccc1C=O.Cc1sc(NC(=O)CN2CCN(C(=O)OC(C)(C)C)CC2)nc1-c1ccc2c(c1)CCN2C
• InChI: InChI=1S/C24H33N5O3S.C8H8O/c1-16-21(18-6-7-19-17(14-18)8-9-27(19)5)26-22(33-16)25-20(30)15-28-10-12-29(13-11-28)23(31)32-24(2,3)4;1-7-4-2-3-5-8(7)6-9/h6-7,14H,8-13,15H2,1-5H3,(H,25,26,30);2-6H,1H3
• InChIKey: GMKUWAJRCARPJN-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 95.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.78
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[5-methyl-4-(1-methyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperazine-1-carboxylate;2-methylbenzaldehyde?

The IUPAC name of tert-butyl 4-[2-[[5-methyl-4-(1-methyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperazine-1-carboxylate;2-methylbenzaldehyde (CID 144711669) is tert-butyl 4-[2-[[5-methyl-4-(1-methyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperazine-1-carboxylate;2-methylbenzaldehyde.

What is the SMILES notation for tert-butyl 4-[2-[[5-methyl-4-(1-methyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperazine-1-carboxylate;2-methylbenzaldehyde?

The canonical SMILES for tert-butyl 4-[2-[[5-methyl-4-(1-methyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperazine-1-carboxylate;2-methylbenzaldehyde is Cc1ccccc1C=O.Cc1sc(NC(=O)CN2CCN(C(=O)OC(C)(C)C)CC2)nc1-c1ccc2c(c1)CCN2C.

What is the InChIKey of tert-butyl 4-[2-[[5-methyl-4-(1-methyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperazine-1-carboxylate;2-methylbenzaldehyde?

The InChIKey is GMKUWAJRCARPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O3S.C8H8O/c1-16-21(18-6-7-19-17(14-18)8-9-27(19)5)26-22(33-16)25-20(30)15-28-10-12-29(13-11-28)23(31)32-24(2,3)4;1-7-4-2-3-5-8(7)6-9/h6-7,14H,8-13,15H2,1-5H3,(H,25,26,30);2-6H,1H3.

What are the key properties of tert-butyl 4-[2-[[5-methyl-4-(1-methyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperazine-1-carboxylate;2-methylbenzaldehyde?

tert-butyl 4-[2-[[5-methyl-4-(1-methyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperazine-1-carboxylate;2-methylbenzaldehyde has a molecular weight of 591.78 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[[5-methyl-4-(1-methyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperazine-1-carboxylate;2-methylbenzaldehyde is sourced from PubChem (CID 144711669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).