ethyl 4-[1-[(4-fluorophenyl)methyl]-[1]benzothiolo[2,3-d]imidazol-2-yl]piperazine-1-carboxylate

C23H23FN4O2S — CID 10478293

IUPACethyl 4-[1-[(4-fluorophenyl)methyl]-[1]benzothiolo[2,3-d]imidazol-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc3sc4ccccc4c3n2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C23H23FN4O2S/c1-2-30-23(29)27-13-11-26(12-14-27)22-25-21-20(18-5-3-4-6-19(18)31-21)28(22)15-16-7-9-17(24)10-8-16/h3-10H,2,11-15H2,1H3
InChIKeyWNDSRTSEVCPSEM-UHFFFAOYSA-N
MW438.53 g/mol
LogP4.72
Rot. Bonds4

About ethyl 4-[1-[(4-fluorophenyl)methyl]-[1]benzothiolo[2,3-d]imidazol-2-yl]piperazine-1-carboxylate

ethyl 4-[1-[(4-fluorophenyl)methyl]-[1]benzothiolo[2,3-d]imidazol-2-yl]piperazine-1-carboxylate (PubChem CID 10478293) has the molecular formula C23H23FN4O2S and a molecular weight of 438.53 g/mol. Its IUPAC name is ethyl 4-[1-[(4-fluorophenyl)methyl]-[1]benzothiolo[2,3-d]imidazol-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-[(4-fluorophenyl)methyl]-[1]benzothiolo[2,3-d]imidazol-2-yl]piperazine-1-carboxylate
PubChem CID10478293
Molecular FormulaC23H23FN4O2S
Molecular Weight438.53 g/mol
Exact Mass438.15
IUPAC Nameethyl 4-[1-[(4-fluorophenyl)methyl]-[1]benzothiolo[2,3-d]imidazol-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc3sc4ccccc4c3n2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C23H23FN4O2S/c1-2-30-23(29)27-13-11-26(12-14-27)22-25-21-20(18-5-3-4-6-19(18)31-21)28(22)15-16-7-9-17(24)10-8-16/h3-10H,2,11-15H2,1H3
InChIKeyWNDSRTSEVCPSEM-UHFFFAOYSA-N
XLogP4.72
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[(4-fluorophenyl)methyl]-[1]benzothiolo[2,3-d]imidazol-2-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-[(4-fluorophenyl)methyl]-[1]benzothiolo[2,3-d]imidazol-2-yl]piperazine-1-carboxylate (CID 10478293) is ethyl 4-[1-[(4-fluorophenyl)methyl]-[1]benzothiolo[2,3-d]imidazol-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-[(4-fluorophenyl)methyl]-[1]benzothiolo[2,3-d]imidazol-2-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-[(4-fluorophenyl)methyl]-[1]benzothiolo[2,3-d]imidazol-2-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2nc3sc4ccccc4c3n2Cc2ccc(F)cc2)CC1.
What is the InChIKey of ethyl 4-[1-[(4-fluorophenyl)methyl]-[1]benzothiolo[2,3-d]imidazol-2-yl]piperazine-1-carboxylate?
The InChIKey is WNDSRTSEVCPSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O2S/c1-2-30-23(29)27-13-11-26(12-14-27)22-25-21-20(18-5-3-4-6-19(18)31-21)28(22)15-16-7-9-17(24)10-8-16/h3-10H,2,11-15H2,1H3.
What are the key properties of ethyl 4-[1-[(4-fluorophenyl)methyl]-[1]benzothiolo[2,3-d]imidazol-2-yl]piperazine-1-carboxylate?
ethyl 4-[1-[(4-fluorophenyl)methyl]-[1]benzothiolo[2,3-d]imidazol-2-yl]piperazine-1-carboxylate has a molecular weight of 438.53 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[(4-fluorophenyl)methyl]-[1]benzothiolo[2,3-d]imidazol-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 10478293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).