[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (1S,2R,4S)-bicyclo[2.2.1]heptane-2-carboxylate

C21H24N2O3S — CID 98682268

About [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (1S,2R,4S)-bicyclo[2.2.1]heptane-2-carboxylate

[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (1S,2R,4S)-bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 98682268) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (1S,2R,4S)-bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (1S,2R,4S)-bicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 98682268
• Molecular Formula: C21H24N2O3S
• Molecular Weight: 384.50 g/mol
• Exact Mass: 384.15
• IUPAC Name: [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (1S,2R,4S)-bicyclo[2.2.1]heptane-2-carboxylate
• SMILES: Cc1ccc(NC(=O)Cc2nc(COC(=O)[C@@H]3C[C@H]4CC[C@H]3C4)cs2)cc1
• InChI: InChI=1S/C21H24N2O3S/c1-13-2-6-16(7-3-13)22-19(24)10-20-23-17(12-27-20)11-26-21(25)18-9-14-4-5-15(18)8-14/h2-3,6-7,12,14-15,18H,4-5,8-11H2,1H3,(H,22,24)/t14-,15-,18+/m0/s1
• InChIKey: LUTULELYGPNUGK-RLFYNMQTSA-N
• XLogP: 4.11
• TPSA: 68.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.50
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (1S,2R,4S)-bicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (1S,2R,4S)-bicyclo[2.2.1]heptane-2-carboxylate (CID 98682268) is [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (1S,2R,4S)-bicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (1S,2R,4S)-bicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (1S,2R,4S)-bicyclo[2.2.1]heptane-2-carboxylate is Cc1ccc(NC(=O)Cc2nc(COC(=O)[C@@H]3C[C@H]4CC[C@H]3C4)cs2)cc1.

What is the InChIKey of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (1S,2R,4S)-bicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is LUTULELYGPNUGK-RLFYNMQTSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-13-2-6-16(7-3-13)22-19(24)10-20-23-17(12-27-20)11-26-21(25)18-9-14-4-5-15(18)8-14/h2-3,6-7,12,14-15,18H,4-5,8-11H2,1H3,(H,22,24)/t14-,15-,18+/m0/s1.

What are the key properties of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (1S,2R,4S)-bicyclo[2.2.1]heptane-2-carboxylate?

[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (1S,2R,4S)-bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 384.50 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (1S,2R,4S)-bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 98682268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).