3-(4-fluorophenyl)-6-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3a,7a-dihydro-1H-benzimidazol-2-one

C25H25FN6O3S — CID 90346521

About 3-(4-fluorophenyl)-6-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3a,7a-dihydro-1H-benzimidazol-2-one

3-(4-fluorophenyl)-6-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3a,7a-dihydro-1H-benzimidazol-2-one (PubChem CID 90346521) has the molecular formula C25H25FN6O3S and a molecular weight of 508.58 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-6-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3a,7a-dihydro-1H-benzimidazol-2-one.

Molecular Properties

• Compound Name: 3-(4-fluorophenyl)-6-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3a,7a-dihydro-1H-benzimidazol-2-one
• PubChem CID: 90346521
• Molecular Formula: C25H25FN6O3S
• Molecular Weight: 508.58 g/mol
• Exact Mass: 508.17
• IUPAC Name: 3-(4-fluorophenyl)-6-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3a,7a-dihydro-1H-benzimidazol-2-one
• SMILES: O=C(C1=CC2NC(=O)N(c3ccc(F)cc3)C2C=C1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1
• InChI: InChI=1S/C25H25FN6O3S/c26-17-2-4-18(5-3-17)32-21-6-1-16(13-20(21)28-25(32)35)23(33)31-14-19(15-31)29-8-10-30(11-9-29)24(34)22-27-7-12-36-22/h1-7,12-13,19-21H,8-11,14-15H2,(H,28,35)
• InChIKey: NNRRPWWWPXAGRW-UHFFFAOYSA-N
• XLogP: 1.71
• TPSA: 89.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.58
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-6-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3a,7a-dihydro-1H-benzimidazol-2-one?

The IUPAC name of 3-(4-fluorophenyl)-6-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3a,7a-dihydro-1H-benzimidazol-2-one (CID 90346521) is 3-(4-fluorophenyl)-6-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3a,7a-dihydro-1H-benzimidazol-2-one.

What is the SMILES notation for 3-(4-fluorophenyl)-6-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3a,7a-dihydro-1H-benzimidazol-2-one?

The canonical SMILES for 3-(4-fluorophenyl)-6-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3a,7a-dihydro-1H-benzimidazol-2-one is O=C(C1=CC2NC(=O)N(c3ccc(F)cc3)C2C=C1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1.

What is the InChIKey of 3-(4-fluorophenyl)-6-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3a,7a-dihydro-1H-benzimidazol-2-one?

The InChIKey is NNRRPWWWPXAGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O3S/c26-17-2-4-18(5-3-17)32-21-6-1-16(13-20(21)28-25(32)35)23(33)31-14-19(15-31)29-8-10-30(11-9-29)24(34)22-27-7-12-36-22/h1-7,12-13,19-21H,8-11,14-15H2,(H,28,35).

What are the key properties of 3-(4-fluorophenyl)-6-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3a,7a-dihydro-1H-benzimidazol-2-one?

3-(4-fluorophenyl)-6-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3a,7a-dihydro-1H-benzimidazol-2-one has a molecular weight of 508.58 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-fluorophenyl)-6-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3a,7a-dihydro-1H-benzimidazol-2-one is sourced from PubChem (CID 90346521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).