[3-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate

C22H20FN3O4S — CID 68797248

IUPAC[3-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate
SMILESO=C(O)Oc1sc(-c2ccccc2)cc1NC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H20FN3O4S/c23-16-6-8-17(9-7-16)25-10-12-26(13-11-25)21(27)24-18-14-19(15-4-2-1-3-5-15)31-20(18)30-22(28)29/h1-9,14H,10-13H2,(H,24,27)(H,28,29)
InChIKeyZBGGLCMHCAODFW-UHFFFAOYSA-N
MW441.48 g/mol
LogP4.97
Rot. Bonds4

About [3-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate

[3-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate (PubChem CID 68797248) has the molecular formula C22H20FN3O4S and a molecular weight of 441.48 g/mol. Its IUPAC name is [3-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[3-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate
PubChem CID68797248
Molecular FormulaC22H20FN3O4S
Molecular Weight441.48 g/mol
Exact Mass441.12
IUPAC Name[3-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate
SMILESO=C(O)Oc1sc(-c2ccccc2)cc1NC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H20FN3O4S/c23-16-6-8-17(9-7-16)25-10-12-26(13-11-25)21(27)24-18-14-19(15-4-2-1-3-5-15)31-20(18)30-22(28)29/h1-9,14H,10-13H2,(H,24,27)(H,28,29)
InChIKeyZBGGLCMHCAODFW-UHFFFAOYSA-N
XLogP4.97
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [3-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate with MolForge

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Related Compounds

4-(4-fluorophenyl)-N-[3-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-4-methylphenyl]piperazine-1-carboxamide
CID 4087050
N-(2,5-difluorophenyl)-4-(4-methoxyphenyl)piperazine-1-carboxamide
CID 3258791
butyl 2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]benzoate
CID 3854777
4-(4-tert-butylphenyl)-N-(2,4-difluorophenyl)piperazine-1-carboxamide
CID 113112680
4-(4-fluorophenyl)-N-(2,4,6-trichlorophenyl)piperazine-1-carboxamide
CID 4985902
N-(2-hydroxyphenyl)-4-phenylpiperazine-1-carboxamide
CID 108871577
4-(4-fluorophenyl)-N-(phenoxymethyl)piperazine-1-carboxamide
CID 108888836
N-(3-methoxyphenyl)-4-phenylpiperazine-1-carboxamide
CID 6469276
N-(2-ethoxyphenyl)-4-phenylpiperazine-1-carboxamide
CID 108989544
N-[3-(cyclopropanecarbonylamino)phenyl]-4-(4-fluorophenyl)piperazine-1-carboxamide
CID 55697273
methyl 2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-phenylpropanoate
CID 3268160
4-(3,4-difluorophenyl)-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 113112770

Frequently Asked Questions

What is the IUPAC name of [3-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate?
The IUPAC name of [3-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate (CID 68797248) is [3-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate.
What is the SMILES notation for [3-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate?
The canonical SMILES for [3-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate is O=C(O)Oc1sc(-c2ccccc2)cc1NC(=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of [3-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate?
The InChIKey is ZBGGLCMHCAODFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O4S/c23-16-6-8-17(9-7-16)25-10-12-26(13-11-25)21(27)24-18-14-19(15-4-2-1-3-5-15)31-20(18)30-22(28)29/h1-9,14H,10-13H2,(H,24,27)(H,28,29).
What are the key properties of [3-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate?
[3-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate has a molecular weight of 441.48 g/mol, XLogP of 4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate is sourced from PubChem (CID 68797248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).