N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-2,3-dimethoxybenzamide

C26H30FN3O3S — CID 20866473

IUPACN-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-2,3-dimethoxybenzamide
SMILESCOc1cccc(C(=O)NC(C)C(c2cccs2)N2CCN(c3ccc(F)cc3)CC2)c1OC
InChIInChI=1S/C26H30FN3O3S/c1-18(28-26(31)21-6-4-7-22(32-2)25(21)33-3)24(23-8-5-17-34-23)30-15-13-29(14-16-30)20-11-9-19(27)10-12-20/h4-12,17-18,24H,13-16H2,1-3H3,(H,28,31)
InChIKeyNKCZTMVWIMXERM-UHFFFAOYSA-N
MW483.61 g/mol
LogP4.59
Rot. Bonds8

About N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-2,3-dimethoxybenzamide

N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-2,3-dimethoxybenzamide (PubChem CID 20866473) has the molecular formula C26H30FN3O3S and a molecular weight of 483.61 g/mol. Its IUPAC name is N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-2,3-dimethoxybenzamide.

Molecular Properties

Compound NameN-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-2,3-dimethoxybenzamide
PubChem CID20866473
Molecular FormulaC26H30FN3O3S
Molecular Weight483.61 g/mol
Exact Mass483.20
IUPAC NameN-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-2,3-dimethoxybenzamide
SMILESCOc1cccc(C(=O)NC(C)C(c2cccs2)N2CCN(c3ccc(F)cc3)CC2)c1OC
InChIInChI=1S/C26H30FN3O3S/c1-18(28-26(31)21-6-4-7-22(32-2)25(21)33-3)24(23-8-5-17-34-23)30-15-13-29(14-16-30)20-11-9-19(27)10-12-20/h4-12,17-18,24H,13-16H2,1-3H3,(H,28,31)
InChIKeyNKCZTMVWIMXERM-UHFFFAOYSA-N
XLogP4.59
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-2,3-dimethoxybenzamide?
The IUPAC name of N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-2,3-dimethoxybenzamide (CID 20866473) is N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-2,3-dimethoxybenzamide.
What is the SMILES notation for N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-2,3-dimethoxybenzamide?
The canonical SMILES for N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-2,3-dimethoxybenzamide is COc1cccc(C(=O)NC(C)C(c2cccs2)N2CCN(c3ccc(F)cc3)CC2)c1OC.
What is the InChIKey of N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-2,3-dimethoxybenzamide?
The InChIKey is NKCZTMVWIMXERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O3S/c1-18(28-26(31)21-6-4-7-22(32-2)25(21)33-3)24(23-8-5-17-34-23)30-15-13-29(14-16-30)20-11-9-19(27)10-12-20/h4-12,17-18,24H,13-16H2,1-3H3,(H,28,31).
What are the key properties of N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-2,3-dimethoxybenzamide?
N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-2,3-dimethoxybenzamide has a molecular weight of 483.61 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-2,3-dimethoxybenzamide is sourced from PubChem (CID 20866473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).