1-N-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-4-N-[4-(2-methoxy-5-propoxyphenyl)-1,3-thiazol-2-yl]benzene-1,4-dicarboxamide

C28H34N4O5S — CID 87462984

About 1-N-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-4-N-[4-(2-methoxy-5-propoxyphenyl)-1,3-thiazol-2-yl]benzene-1,4-dicarboxamide

1-N-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-4-N-[4-(2-methoxy-5-propoxyphenyl)-1,3-thiazol-2-yl]benzene-1,4-dicarboxamide (PubChem CID 87462984) has the molecular formula C28H34N4O5S and a molecular weight of 538.67 g/mol. Its IUPAC name is 1-N-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-4-N-[4-(2-methoxy-5-propoxyphenyl)-1,3-thiazol-2-yl]benzene-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-4-N-[4-(2-methoxy-5-propoxyphenyl)-1,3-thiazol-2-yl]benzene-1,4-dicarboxamide
• PubChem CID: 87462984
• Molecular Formula: C28H34N4O5S
• Molecular Weight: 538.67 g/mol
• Exact Mass: 538.22
• IUPAC Name: 1-N-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-4-N-[4-(2-methoxy-5-propoxyphenyl)-1,3-thiazol-2-yl]benzene-1,4-dicarboxamide
• SMILES: CCCOc1ccc(OC)c(-c2csc(NC(=O)c3ccc(C(=O)NCCN4CCC[C@H]4CO)cc3)n2)c1
• InChI: InChI=1S/C28H34N4O5S/c1-3-15-37-22-10-11-25(36-2)23(16-22)24-18-38-28(30-24)31-27(35)20-8-6-19(7-9-20)26(34)29-12-14-32-13-4-5-21(32)17-33/h6-11,16,18,21,33H,3-5,12-15,17H2,1-2H3,(H,29,34)(H,30,31,35)/t21-/m0/s1
• InChIKey: LHGYBBSIBHARLR-NRFANRHFSA-N
• XLogP: 4.05
• TPSA: 113.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.67
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-4-N-[4-(2-methoxy-5-propoxyphenyl)-1,3-thiazol-2-yl]benzene-1,4-dicarboxamide?

The IUPAC name of 1-N-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-4-N-[4-(2-methoxy-5-propoxyphenyl)-1,3-thiazol-2-yl]benzene-1,4-dicarboxamide (CID 87462984) is 1-N-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-4-N-[4-(2-methoxy-5-propoxyphenyl)-1,3-thiazol-2-yl]benzene-1,4-dicarboxamide.

What is the SMILES notation for 1-N-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-4-N-[4-(2-methoxy-5-propoxyphenyl)-1,3-thiazol-2-yl]benzene-1,4-dicarboxamide?

The canonical SMILES for 1-N-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-4-N-[4-(2-methoxy-5-propoxyphenyl)-1,3-thiazol-2-yl]benzene-1,4-dicarboxamide is CCCOc1ccc(OC)c(-c2csc(NC(=O)c3ccc(C(=O)NCCN4CCC[C@H]4CO)cc3)n2)c1.

What is the InChIKey of 1-N-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-4-N-[4-(2-methoxy-5-propoxyphenyl)-1,3-thiazol-2-yl]benzene-1,4-dicarboxamide?

The InChIKey is LHGYBBSIBHARLR-NRFANRHFSA-N. The full InChI is InChI=1S/C28H34N4O5S/c1-3-15-37-22-10-11-25(36-2)23(16-22)24-18-38-28(30-24)31-27(35)20-8-6-19(7-9-20)26(34)29-12-14-32-13-4-5-21(32)17-33/h6-11,16,18,21,33H,3-5,12-15,17H2,1-2H3,(H,29,34)(H,30,31,35)/t21-/m0/s1.

What are the key properties of 1-N-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-4-N-[4-(2-methoxy-5-propoxyphenyl)-1,3-thiazol-2-yl]benzene-1,4-dicarboxamide?

1-N-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-4-N-[4-(2-methoxy-5-propoxyphenyl)-1,3-thiazol-2-yl]benzene-1,4-dicarboxamide has a molecular weight of 538.67 g/mol, XLogP of 4.05, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-4-N-[4-(2-methoxy-5-propoxyphenyl)-1,3-thiazol-2-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 87462984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).