3-[[2-[5-[(3R)-4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-3H-benzimidazol-5-yl]oxy]azetidine-1-carboxylic acid

C26H28F3N9O4S — CID 162064988

IUPAC3-[[2-[5-[(3R)-4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-3H-benzimidazol-5-yl]oxy]azetidine-1-carboxylic acid
SMILESCc1nc(C)n(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3nc4ccc(OC5CN(C(=O)O)C5)cc4[nH]3)C[C@H]2C)n1
InChIInChI=1S/C26H28F3N9O4S/c1-13-9-35(6-7-37(13)20(39)12-38-15(3)30-14(2)34-38)23-21(33-24(43-23)26(27,28)29)22-31-18-5-4-16(8-19(18)32-22)42-17-10-36(11-17)25(40)41/h4-5,8,13,17H,6-7,9-12H2,1-3H3,(H,31,32)(H,40,41)/t13-/m1/s1
InChIKeyZAINKCXNYYXCII-CYBMUJFWSA-N
MW619.63 g/mol
LogP3.39
Rot. Bonds6

About 3-[[2-[5-[(3R)-4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-3H-benzimidazol-5-yl]oxy]azetidine-1-carboxylic acid

3-[[2-[5-[(3R)-4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-3H-benzimidazol-5-yl]oxy]azetidine-1-carboxylic acid (PubChem CID 162064988) has the molecular formula C26H28F3N9O4S and a molecular weight of 619.63 g/mol. Its IUPAC name is 3-[[2-[5-[(3R)-4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-3H-benzimidazol-5-yl]oxy]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[2-[5-[(3R)-4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-3H-benzimidazol-5-yl]oxy]azetidine-1-carboxylic acid
PubChem CID162064988
Molecular FormulaC26H28F3N9O4S
Molecular Weight619.63 g/mol
Exact Mass619.19
IUPAC Name3-[[2-[5-[(3R)-4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-3H-benzimidazol-5-yl]oxy]azetidine-1-carboxylic acid
SMILESCc1nc(C)n(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3nc4ccc(OC5CN(C(=O)O)C5)cc4[nH]3)C[C@H]2C)n1
InChIInChI=1S/C26H28F3N9O4S/c1-13-9-35(6-7-37(13)20(39)12-38-15(3)30-14(2)34-38)23-21(33-24(43-23)26(27,28)29)22-31-18-5-4-16(8-19(18)32-22)42-17-10-36(11-17)25(40)41/h4-5,8,13,17H,6-7,9-12H2,1-3H3,(H,31,32)(H,40,41)/t13-/m1/s1
InChIKeyZAINKCXNYYXCII-CYBMUJFWSA-N
XLogP3.39
TPSA145.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.63
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[[2-[5-[(3R)-4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-3H-benzimidazol-5-yl]oxy]azetidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[5-[(3R)-4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-3H-benzimidazol-5-yl]oxy]azetidine-1-carboxylic acid?
The IUPAC name of 3-[[2-[5-[(3R)-4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-3H-benzimidazol-5-yl]oxy]azetidine-1-carboxylic acid (CID 162064988) is 3-[[2-[5-[(3R)-4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-3H-benzimidazol-5-yl]oxy]azetidine-1-carboxylic acid.
What is the SMILES notation for 3-[[2-[5-[(3R)-4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-3H-benzimidazol-5-yl]oxy]azetidine-1-carboxylic acid?
The canonical SMILES for 3-[[2-[5-[(3R)-4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-3H-benzimidazol-5-yl]oxy]azetidine-1-carboxylic acid is Cc1nc(C)n(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3nc4ccc(OC5CN(C(=O)O)C5)cc4[nH]3)C[C@H]2C)n1.
What is the InChIKey of 3-[[2-[5-[(3R)-4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-3H-benzimidazol-5-yl]oxy]azetidine-1-carboxylic acid?
The InChIKey is ZAINKCXNYYXCII-CYBMUJFWSA-N. The full InChI is InChI=1S/C26H28F3N9O4S/c1-13-9-35(6-7-37(13)20(39)12-38-15(3)30-14(2)34-38)23-21(33-24(43-23)26(27,28)29)22-31-18-5-4-16(8-19(18)32-22)42-17-10-36(11-17)25(40)41/h4-5,8,13,17H,6-7,9-12H2,1-3H3,(H,31,32)(H,40,41)/t13-/m1/s1.
What are the key properties of 3-[[2-[5-[(3R)-4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-3H-benzimidazol-5-yl]oxy]azetidine-1-carboxylic acid?
3-[[2-[5-[(3R)-4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-3H-benzimidazol-5-yl]oxy]azetidine-1-carboxylic acid has a molecular weight of 619.63 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[5-[(3R)-4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-3H-benzimidazol-5-yl]oxy]azetidine-1-carboxylic acid is sourced from PubChem (CID 162064988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).