2-[(3R,4S)-4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid

C19H25ClN4O5S — CID 70868830

About 2-[(3R,4S)-4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid

2-[(3R,4S)-4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 70868830) has the molecular formula C19H25ClN4O5S and a molecular weight of 456.95 g/mol. Its IUPAC name is 2-[(3R,4S)-4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(3R,4S)-4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
• PubChem CID: 70868830
• Molecular Formula: C19H25ClN4O5S
• Molecular Weight: 456.95 g/mol
• Exact Mass: 456.12
• IUPAC Name: 2-[(3R,4S)-4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
• SMILES: COCc1nc(N2CC[C@H](NC(=O)c3[nH]c(C)c(Cl)c3C)[C@H](OC)C2)sc1C(=O)O
• InChI: InChI=1S/C19H25ClN4O5S/c1-9-14(20)10(2)21-15(9)17(25)22-11-5-6-24(7-13(11)29-4)19-23-12(8-28-3)16(30-19)18(26)27/h11,13,21H,5-8H2,1-4H3,(H,22,25)(H,26,27)/t11-,13+/m0/s1
• InChIKey: YPDGTSLKWSHPBD-WCQYABFASA-N
• XLogP: 2.61
• TPSA: 116.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.95
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid?

The IUPAC name of 2-[(3R,4S)-4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid (CID 70868830) is 2-[(3R,4S)-4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid.

What is the SMILES notation for 2-[(3R,4S)-4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid?

The canonical SMILES for 2-[(3R,4S)-4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid is COCc1nc(N2CC[C@H](NC(=O)c3[nH]c(C)c(Cl)c3C)[C@H](OC)C2)sc1C(=O)O.

What is the InChIKey of 2-[(3R,4S)-4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid?

The InChIKey is YPDGTSLKWSHPBD-WCQYABFASA-N. The full InChI is InChI=1S/C19H25ClN4O5S/c1-9-14(20)10(2)21-15(9)17(25)22-11-5-6-24(7-13(11)29-4)19-23-12(8-28-3)16(30-19)18(26)27/h11,13,21H,5-8H2,1-4H3,(H,22,25)(H,26,27)/t11-,13+/m0/s1.

What are the key properties of 2-[(3R,4S)-4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid?

2-[(3R,4S)-4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 456.95 g/mol, XLogP of 2.61, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4S)-4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 70868830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).