4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]-N-(1-pyrimidin-2-ylpiperidin-3-yl)piperazine-1-carboxamide

C25H29FN6OS — CID 112838018

IUPAC4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]-N-(1-pyrimidin-2-ylpiperidin-3-yl)piperazine-1-carboxamide
SMILESO=C(NC1CCCN(c2ncccn2)C1)N1CCN(Cc2ccc(-c3cccc(F)c3)s2)CC1
InChIInChI=1S/C25H29FN6OS/c26-20-5-1-4-19(16-20)23-8-7-22(34-23)18-30-12-14-31(15-13-30)25(33)29-21-6-2-11-32(17-21)24-27-9-3-10-28-24/h1,3-5,7-10,16,21H,2,6,11-15,17-18H2,(H,29,33)
InChIKeyGCTIQFFALQBYII-UHFFFAOYSA-N
MW480.61 g/mol
LogP3.84
Rot. Bonds5

About 4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]-N-(1-pyrimidin-2-ylpiperidin-3-yl)piperazine-1-carboxamide

4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]-N-(1-pyrimidin-2-ylpiperidin-3-yl)piperazine-1-carboxamide (PubChem CID 112838018) has the molecular formula C25H29FN6OS and a molecular weight of 480.61 g/mol. Its IUPAC name is 4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]-N-(1-pyrimidin-2-ylpiperidin-3-yl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]-N-(1-pyrimidin-2-ylpiperidin-3-yl)piperazine-1-carboxamide
PubChem CID112838018
Molecular FormulaC25H29FN6OS
Molecular Weight480.61 g/mol
Exact Mass480.21
IUPAC Name4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]-N-(1-pyrimidin-2-ylpiperidin-3-yl)piperazine-1-carboxamide
SMILESO=C(NC1CCCN(c2ncccn2)C1)N1CCN(Cc2ccc(-c3cccc(F)c3)s2)CC1
InChIInChI=1S/C25H29FN6OS/c26-20-5-1-4-19(16-20)23-8-7-22(34-23)18-30-12-14-31(15-13-30)25(33)29-21-6-2-11-32(17-21)24-27-9-3-10-28-24/h1,3-5,7-10,16,21H,2,6,11-15,17-18H2,(H,29,33)
InChIKeyGCTIQFFALQBYII-UHFFFAOYSA-N
XLogP3.84
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]-N-(1-pyrimidin-2-ylpiperidin-3-yl)piperazine-1-carboxamide?
The IUPAC name of 4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]-N-(1-pyrimidin-2-ylpiperidin-3-yl)piperazine-1-carboxamide (CID 112838018) is 4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]-N-(1-pyrimidin-2-ylpiperidin-3-yl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]-N-(1-pyrimidin-2-ylpiperidin-3-yl)piperazine-1-carboxamide?
The canonical SMILES for 4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]-N-(1-pyrimidin-2-ylpiperidin-3-yl)piperazine-1-carboxamide is O=C(NC1CCCN(c2ncccn2)C1)N1CCN(Cc2ccc(-c3cccc(F)c3)s2)CC1.
What is the InChIKey of 4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]-N-(1-pyrimidin-2-ylpiperidin-3-yl)piperazine-1-carboxamide?
The InChIKey is GCTIQFFALQBYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN6OS/c26-20-5-1-4-19(16-20)23-8-7-22(34-23)18-30-12-14-31(15-13-30)25(33)29-21-6-2-11-32(17-21)24-27-9-3-10-28-24/h1,3-5,7-10,16,21H,2,6,11-15,17-18H2,(H,29,33).
What are the key properties of 4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]-N-(1-pyrimidin-2-ylpiperidin-3-yl)piperazine-1-carboxamide?
4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]-N-(1-pyrimidin-2-ylpiperidin-3-yl)piperazine-1-carboxamide has a molecular weight of 480.61 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]-N-(1-pyrimidin-2-ylpiperidin-3-yl)piperazine-1-carboxamide is sourced from PubChem (CID 112838018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).