6-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3-(2,2,2-trifluoroethyl)-1H-benzimidazol-2-one

C21H21F3N6O3S — CID 66841189

IUPAC6-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3-(2,2,2-trifluoroethyl)-1H-benzimidazol-2-one
SMILESO=C(c1ccc2c(c1)[nH]c(=O)n2CC(F)(F)F)N1CC(N2CCN(C(=O)c3cscn3)CC2)C1
InChIInChI=1S/C21H21F3N6O3S/c22-21(23,24)11-30-17-2-1-13(7-15(17)26-20(30)33)18(31)29-8-14(9-29)27-3-5-28(6-4-27)19(32)16-10-34-12-25-16/h1-2,7,10,12,14H,3-6,8-9,11H2,(H,26,33)
InChIKeyQLKCEMVRGLVRSF-UHFFFAOYSA-N
MW494.50 g/mol
LogP1.63
Rot. Bonds4

About 6-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3-(2,2,2-trifluoroethyl)-1H-benzimidazol-2-one

6-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3-(2,2,2-trifluoroethyl)-1H-benzimidazol-2-one (PubChem CID 66841189) has the molecular formula C21H21F3N6O3S and a molecular weight of 494.50 g/mol. Its IUPAC name is 6-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3-(2,2,2-trifluoroethyl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name6-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3-(2,2,2-trifluoroethyl)-1H-benzimidazol-2-one
PubChem CID66841189
Molecular FormulaC21H21F3N6O3S
Molecular Weight494.50 g/mol
Exact Mass494.13
IUPAC Name6-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3-(2,2,2-trifluoroethyl)-1H-benzimidazol-2-one
SMILESO=C(c1ccc2c(c1)[nH]c(=O)n2CC(F)(F)F)N1CC(N2CCN(C(=O)c3cscn3)CC2)C1
InChIInChI=1S/C21H21F3N6O3S/c22-21(23,24)11-30-17-2-1-13(7-15(17)26-20(30)33)18(31)29-8-14(9-29)27-3-5-28(6-4-27)19(32)16-10-34-12-25-16/h1-2,7,10,12,14H,3-6,8-9,11H2,(H,26,33)
InChIKeyQLKCEMVRGLVRSF-UHFFFAOYSA-N
XLogP1.63
TPSA94.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3-(2,2,2-trifluoroethyl)-1H-benzimidazol-2-one?
The IUPAC name of 6-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3-(2,2,2-trifluoroethyl)-1H-benzimidazol-2-one (CID 66841189) is 6-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3-(2,2,2-trifluoroethyl)-1H-benzimidazol-2-one.
What is the SMILES notation for 6-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3-(2,2,2-trifluoroethyl)-1H-benzimidazol-2-one?
The canonical SMILES for 6-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3-(2,2,2-trifluoroethyl)-1H-benzimidazol-2-one is O=C(c1ccc2c(c1)[nH]c(=O)n2CC(F)(F)F)N1CC(N2CCN(C(=O)c3cscn3)CC2)C1.
What is the InChIKey of 6-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3-(2,2,2-trifluoroethyl)-1H-benzimidazol-2-one?
The InChIKey is QLKCEMVRGLVRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O3S/c22-21(23,24)11-30-17-2-1-13(7-15(17)26-20(30)33)18(31)29-8-14(9-29)27-3-5-28(6-4-27)19(32)16-10-34-12-25-16/h1-2,7,10,12,14H,3-6,8-9,11H2,(H,26,33).
What are the key properties of 6-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3-(2,2,2-trifluoroethyl)-1H-benzimidazol-2-one?
6-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3-(2,2,2-trifluoroethyl)-1H-benzimidazol-2-one has a molecular weight of 494.50 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3-(2,2,2-trifluoroethyl)-1H-benzimidazol-2-one is sourced from PubChem (CID 66841189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).