4-tert-butyl-N-[4-[1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide

C27H38N4O2S — CID 132773648

About 4-tert-butyl-N-[4-[1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide

4-tert-butyl-N-[4-[1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide (PubChem CID 132773648) has the molecular formula C27H38N4O2S and a molecular weight of 482.69 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-[1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[4-[1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide
• PubChem CID: 132773648
• Molecular Formula: C27H38N4O2S
• Molecular Weight: 482.69 g/mol
• Exact Mass: 482.27
• IUPAC Name: 4-tert-butyl-N-[4-[1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide
• SMILES: CN(C(=O)CN1CCCC1c1csc(NC(=O)c2ccc(C(C)(C)C)cc2)n1)C1CCCCC1
• InChI: InChI=1S/C27H38N4O2S/c1-27(2,3)20-14-12-19(13-15-20)25(33)29-26-28-22(18-34-26)23-11-8-16-31(23)17-24(32)30(4)21-9-6-5-7-10-21/h12-15,18,21,23H,5-11,16-17H2,1-4H3,(H,28,29,33)
• InChIKey: ZWBNMCJGMXMYBE-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.69
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-[1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide?

The IUPAC name of 4-tert-butyl-N-[4-[1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide (CID 132773648) is 4-tert-butyl-N-[4-[1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide.

What is the SMILES notation for 4-tert-butyl-N-[4-[1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide?

The canonical SMILES for 4-tert-butyl-N-[4-[1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide is CN(C(=O)CN1CCCC1c1csc(NC(=O)c2ccc(C(C)(C)C)cc2)n1)C1CCCCC1.

What is the InChIKey of 4-tert-butyl-N-[4-[1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide?

The InChIKey is ZWBNMCJGMXMYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O2S/c1-27(2,3)20-14-12-19(13-15-20)25(33)29-26-28-22(18-34-26)23-11-8-16-31(23)17-24(32)30(4)21-9-6-5-7-10-21/h12-15,18,21,23H,5-11,16-17H2,1-4H3,(H,28,29,33).

What are the key properties of 4-tert-butyl-N-[4-[1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide?

4-tert-butyl-N-[4-[1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 482.69 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[4-[1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 132773648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).