2-(1-aminoethyl)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;(2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid

C32H28ClF3N4O9S — CID 166639208

About 2-(1-aminoethyl)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;(2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid

2-(1-aminoethyl)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;(2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid (PubChem CID 166639208) has the molecular formula C32H28ClF3N4O9S and a molecular weight of 737.11 g/mol. Its IUPAC name is 2-(1-aminoethyl)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;(2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid.

Molecular Properties

• Compound Name: 2-(1-aminoethyl)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;(2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid
• PubChem CID: 166639208
• Molecular Formula: C32H28ClF3N4O9S
• Molecular Weight: 737.11 g/mol
• Exact Mass: 736.12
• IUPAC Name: 2-(1-aminoethyl)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;(2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid
• SMILES: CC(N)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1
• InChI: InChI=1S/C20H18O8.C12H10ClF3N4OS/c1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14;1-5(17)11-19-4-8(22-11)10(21)20-9-2-6(12(14,15)16)7(13)3-18-9/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24);2-5H,17H2,1H3,(H,18,20,21)/t15-,16-;/m0./s1
• InChIKey: RUGCKPWHXJYSSY-MOGJOVFKSA-N
• XLogP: 5.71
• TPSA: 208.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	737.11
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminoethyl)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;(2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid?

The IUPAC name of 2-(1-aminoethyl)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;(2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid (CID 166639208) is 2-(1-aminoethyl)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;(2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid.

What is the SMILES notation for 2-(1-aminoethyl)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;(2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid?

The canonical SMILES for 2-(1-aminoethyl)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;(2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid is CC(N)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1.

What is the InChIKey of 2-(1-aminoethyl)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;(2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid?

The InChIKey is RUGCKPWHXJYSSY-MOGJOVFKSA-N. The full InChI is InChI=1S/C20H18O8.C12H10ClF3N4OS/c1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14;1-5(17)11-19-4-8(22-11)10(21)20-9-2-6(12(14,15)16)7(13)3-18-9/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24);2-5H,17H2,1H3,(H,18,20,21)/t15-,16-;/m0./s1.

What are the key properties of 2-(1-aminoethyl)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;(2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid?

2-(1-aminoethyl)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;(2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid has a molecular weight of 737.11 g/mol, XLogP of 5.71, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-aminoethyl)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;(2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid is sourced from PubChem (CID 166639208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).