2-[3-[[4-(diethylamino)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid

C28H32F3N5O6S2 — CID 67407917

IUPAC2-[3-[[4-(diethylamino)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCN(CC)c1ccc(CNC(=O)C2CN(c3nc(C)c(C(=O)O)s3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C28H32F3N5O6S2/c1-4-34(5-2)20-8-6-19(7-9-20)16-32-25(37)23-17-35(27-33-18(3)24(43-27)26(38)39)14-15-36(23)44(40,41)22-12-10-21(11-13-22)42-28(29,30)31/h6-13,23H,4-5,14-17H2,1-3H3,(H,32,37)(H,38,39)
InChIKeyPYYFWLWVWNQINH-UHFFFAOYSA-N
MW655.72 g/mol
LogP4.09
Rot. Bonds11

About 2-[3-[[4-(diethylamino)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[3-[[4-(diethylamino)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 67407917) has the molecular formula C28H32F3N5O6S2 and a molecular weight of 655.72 g/mol. Its IUPAC name is 2-[3-[[4-(diethylamino)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-[[4-(diethylamino)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID67407917
Molecular FormulaC28H32F3N5O6S2
Molecular Weight655.72 g/mol
Exact Mass655.17
IUPAC Name2-[3-[[4-(diethylamino)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCN(CC)c1ccc(CNC(=O)C2CN(c3nc(C)c(C(=O)O)s3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C28H32F3N5O6S2/c1-4-34(5-2)20-8-6-19(7-9-20)16-32-25(37)23-17-35(27-33-18(3)24(43-27)26(38)39)14-15-36(23)44(40,41)22-12-10-21(11-13-22)42-28(29,30)31/h6-13,23H,4-5,14-17H2,1-3H3,(H,32,37)(H,38,39)
InChIKeyPYYFWLWVWNQINH-UHFFFAOYSA-N
XLogP4.09
TPSA132.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.72
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-(diethylamino)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[3-[[4-(diethylamino)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 67407917) is 2-[3-[[4-(diethylamino)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[3-[[4-(diethylamino)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[3-[[4-(diethylamino)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is CCN(CC)c1ccc(CNC(=O)C2CN(c3nc(C)c(C(=O)O)s3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[3-[[4-(diethylamino)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is PYYFWLWVWNQINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N5O6S2/c1-4-34(5-2)20-8-6-19(7-9-20)16-32-25(37)23-17-35(27-33-18(3)24(43-27)26(38)39)14-15-36(23)44(40,41)22-12-10-21(11-13-22)42-28(29,30)31/h6-13,23H,4-5,14-17H2,1-3H3,(H,32,37)(H,38,39).
What are the key properties of 2-[3-[[4-(diethylamino)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[3-[[4-(diethylamino)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 655.72 g/mol, XLogP of 4.09, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-(diethylamino)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 67407917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).