[4-(2-fluorophenyl)piperazin-1-yl]-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanone

C32H30FN5OS — CID 127053106

IUPAC[4-(2-fluorophenyl)piperazin-1-yl]-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanone
SMILESCn1c(-c2cccc(N3CCc4sc(C(=O)N5CCN(c6ccccc6F)CC5)cc4C3)c2)nc2ccccc21
InChIInChI=1S/C32H30FN5OS/c1-35-28-12-5-3-10-26(28)34-31(35)22-7-6-8-24(19-22)38-14-13-29-23(21-38)20-30(40-29)32(39)37-17-15-36(16-18-37)27-11-4-2-9-25(27)33/h2-12,19-20H,13-18,21H2,1H3
InChIKeyAZLIQXZXGLHNTM-UHFFFAOYSA-N
MW551.69 g/mol
LogP5.97
Rot. Bonds4

About [4-(2-fluorophenyl)piperazin-1-yl]-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanone

[4-(2-fluorophenyl)piperazin-1-yl]-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanone (PubChem CID 127053106) has the molecular formula C32H30FN5OS and a molecular weight of 551.69 g/mol. Its IUPAC name is [4-(2-fluorophenyl)piperazin-1-yl]-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanone.

Molecular Properties

Compound Name[4-(2-fluorophenyl)piperazin-1-yl]-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanone
PubChem CID127053106
Molecular FormulaC32H30FN5OS
Molecular Weight551.69 g/mol
Exact Mass551.22
IUPAC Name[4-(2-fluorophenyl)piperazin-1-yl]-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanone
SMILESCn1c(-c2cccc(N3CCc4sc(C(=O)N5CCN(c6ccccc6F)CC5)cc4C3)c2)nc2ccccc21
InChIInChI=1S/C32H30FN5OS/c1-35-28-12-5-3-10-26(28)34-31(35)22-7-6-8-24(19-22)38-14-13-29-23(21-38)20-30(40-29)32(39)37-17-15-36(16-18-37)27-11-4-2-9-25(27)33/h2-12,19-20H,13-18,21H2,1H3
InChIKeyAZLIQXZXGLHNTM-UHFFFAOYSA-N
XLogP5.97
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.69
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-(2-fluorophenyl)piperazin-1-yl]-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(2-fluorophenyl)piperazin-1-yl]-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanone?
The IUPAC name of [4-(2-fluorophenyl)piperazin-1-yl]-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanone (CID 127053106) is [4-(2-fluorophenyl)piperazin-1-yl]-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanone.
What is the SMILES notation for [4-(2-fluorophenyl)piperazin-1-yl]-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanone?
The canonical SMILES for [4-(2-fluorophenyl)piperazin-1-yl]-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanone is Cn1c(-c2cccc(N3CCc4sc(C(=O)N5CCN(c6ccccc6F)CC5)cc4C3)c2)nc2ccccc21.
What is the InChIKey of [4-(2-fluorophenyl)piperazin-1-yl]-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanone?
The InChIKey is AZLIQXZXGLHNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN5OS/c1-35-28-12-5-3-10-26(28)34-31(35)22-7-6-8-24(19-22)38-14-13-29-23(21-38)20-30(40-29)32(39)37-17-15-36(16-18-37)27-11-4-2-9-25(27)33/h2-12,19-20H,13-18,21H2,1H3.
What are the key properties of [4-(2-fluorophenyl)piperazin-1-yl]-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanone?
[4-(2-fluorophenyl)piperazin-1-yl]-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanone has a molecular weight of 551.69 g/mol, XLogP of 5.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluorophenyl)piperazin-1-yl]-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanone is sourced from PubChem (CID 127053106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).