1-[(2R)-4-[4-[6-(2-aminoethyl)-1H-benzimidazol-2-yl]-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone

C24H28F3N9OS — CID 71657827

IUPAC1-[(2R)-4-[4-[6-(2-aminoethyl)-1H-benzimidazol-2-yl]-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone
SMILESCc1nc(C)n(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3nc4ccc(CCN)cc4[nH]3)C[C@H]2C)n1
InChIInChI=1S/C24H28F3N9OS/c1-13-11-34(8-9-35(13)19(37)12-36-15(3)29-14(2)33-36)22-20(32-23(38-22)24(25,26)27)21-30-17-5-4-16(6-7-28)10-18(17)31-21/h4-5,10,13H,6-9,11-12,28H2,1-3H3,(H,30,31)/t13-/m1/s1
InChIKeyRGCMDFOKPCNRJN-CYBMUJFWSA-N
MW547.61 g/mol
LogP3.15
Rot. Bonds6

About 1-[(2R)-4-[4-[6-(2-aminoethyl)-1H-benzimidazol-2-yl]-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone

1-[(2R)-4-[4-[6-(2-aminoethyl)-1H-benzimidazol-2-yl]-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone (PubChem CID 71657827) has the molecular formula C24H28F3N9OS and a molecular weight of 547.61 g/mol. Its IUPAC name is 1-[(2R)-4-[4-[6-(2-aminoethyl)-1H-benzimidazol-2-yl]-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(2R)-4-[4-[6-(2-aminoethyl)-1H-benzimidazol-2-yl]-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone
PubChem CID71657827
Molecular FormulaC24H28F3N9OS
Molecular Weight547.61 g/mol
Exact Mass547.21
IUPAC Name1-[(2R)-4-[4-[6-(2-aminoethyl)-1H-benzimidazol-2-yl]-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone
SMILESCc1nc(C)n(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3nc4ccc(CCN)cc4[nH]3)C[C@H]2C)n1
InChIInChI=1S/C24H28F3N9OS/c1-13-11-34(8-9-35(13)19(37)12-36-15(3)29-14(2)33-36)22-20(32-23(38-22)24(25,26)27)21-30-17-5-4-16(6-7-28)10-18(17)31-21/h4-5,10,13H,6-9,11-12,28H2,1-3H3,(H,30,31)/t13-/m1/s1
InChIKeyRGCMDFOKPCNRJN-CYBMUJFWSA-N
XLogP3.15
TPSA121.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.61
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[4-[6-(2-aminoethyl)-1H-benzimidazol-2-yl]-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-[(2R)-4-[4-[6-(2-aminoethyl)-1H-benzimidazol-2-yl]-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone (CID 71657827) is 1-[(2R)-4-[4-[6-(2-aminoethyl)-1H-benzimidazol-2-yl]-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-[(2R)-4-[4-[6-(2-aminoethyl)-1H-benzimidazol-2-yl]-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-[(2R)-4-[4-[6-(2-aminoethyl)-1H-benzimidazol-2-yl]-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone is Cc1nc(C)n(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3nc4ccc(CCN)cc4[nH]3)C[C@H]2C)n1.
What is the InChIKey of 1-[(2R)-4-[4-[6-(2-aminoethyl)-1H-benzimidazol-2-yl]-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone?
The InChIKey is RGCMDFOKPCNRJN-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H28F3N9OS/c1-13-11-34(8-9-35(13)19(37)12-36-15(3)29-14(2)33-36)22-20(32-23(38-22)24(25,26)27)21-30-17-5-4-16(6-7-28)10-18(17)31-21/h4-5,10,13H,6-9,11-12,28H2,1-3H3,(H,30,31)/t13-/m1/s1.
What are the key properties of 1-[(2R)-4-[4-[6-(2-aminoethyl)-1H-benzimidazol-2-yl]-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone?
1-[(2R)-4-[4-[6-(2-aminoethyl)-1H-benzimidazol-2-yl]-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone has a molecular weight of 547.61 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-[4-[6-(2-aminoethyl)-1H-benzimidazol-2-yl]-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 71657827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).