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

C22H23F3N6O3S — CID 66841142

IUPAC6-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-one
SMILESO=C(c1ccc2c(c1)[nH]c(=O)n2CCC(F)(F)F)N1CC(N2CCN(C(=O)c3cscn3)CC2)C1
InChIInChI=1S/C22H23F3N6O3S/c23-22(24,25)3-4-31-18-2-1-14(9-16(18)27-21(31)34)19(32)30-10-15(11-30)28-5-7-29(8-6-28)20(33)17-12-35-13-26-17/h1-2,9,12-13,15H,3-8,10-11H2,(H,27,34)
InChIKeyYKXJIJMARWUVHC-UHFFFAOYSA-N
MW508.53 g/mol
LogP2.02
Rot. Bonds5

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

6-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-one (PubChem CID 66841142) has the molecular formula C22H23F3N6O3S and a molecular weight of 508.53 g/mol. Its IUPAC name is 6-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name6-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-one
PubChem CID66841142
Molecular FormulaC22H23F3N6O3S
Molecular Weight508.53 g/mol
Exact Mass508.15
IUPAC Name6-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-one
SMILESO=C(c1ccc2c(c1)[nH]c(=O)n2CCC(F)(F)F)N1CC(N2CCN(C(=O)c3cscn3)CC2)C1
InChIInChI=1S/C22H23F3N6O3S/c23-22(24,25)3-4-31-18-2-1-14(9-16(18)27-21(31)34)19(32)30-10-15(11-30)28-5-7-29(8-6-28)20(33)17-12-35-13-26-17/h1-2,9,12-13,15H,3-8,10-11H2,(H,27,34)
InChIKeyYKXJIJMARWUVHC-UHFFFAOYSA-N
XLogP2.02
TPSA94.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.53
LogP ≤ 52.02
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-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-one?
The IUPAC name of 6-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-one (CID 66841142) is 6-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3-(3,3,3-trifluoropropyl)-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-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-one?
The canonical SMILES for 6-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-one is O=C(c1ccc2c(c1)[nH]c(=O)n2CCC(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-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-one?
The InChIKey is YKXJIJMARWUVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O3S/c23-22(24,25)3-4-31-18-2-1-14(9-16(18)27-21(31)34)19(32)30-10-15(11-30)28-5-7-29(8-6-28)20(33)17-12-35-13-26-17/h1-2,9,12-13,15H,3-8,10-11H2,(H,27,34).
What are the key properties of 6-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-one?
6-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-one has a molecular weight of 508.53 g/mol, XLogP of 2.02, 5 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-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-one is sourced from PubChem (CID 66841142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).