3-[4-[3-(4-aminophenyl)prop-2-enyl]piperazin-1-yl]-1-(1-benzothiophen-3-yl)propan-1-ol

C24H29N3OS — CID 67083179

IUPAC3-[4-[3-(4-aminophenyl)prop-2-enyl]piperazin-1-yl]-1-(1-benzothiophen-3-yl)propan-1-ol
SMILESNc1ccc(C=CCN2CCN(CCC(O)c3csc4ccccc34)CC2)cc1
InChIInChI=1S/C24H29N3OS/c25-20-9-7-19(8-10-20)4-3-12-26-14-16-27(17-15-26)13-11-23(28)22-18-29-24-6-2-1-5-21(22)24/h1-10,18,23,28H,11-17,25H2
InChIKeyAHECLGCUEYJCCW-UHFFFAOYSA-N
MW407.58 g/mol
LogP4.24
Rot. Bonds7

About 3-[4-[3-(4-aminophenyl)prop-2-enyl]piperazin-1-yl]-1-(1-benzothiophen-3-yl)propan-1-ol

3-[4-[3-(4-aminophenyl)prop-2-enyl]piperazin-1-yl]-1-(1-benzothiophen-3-yl)propan-1-ol (PubChem CID 67083179) has the molecular formula C24H29N3OS and a molecular weight of 407.58 g/mol. Its IUPAC name is 3-[4-[3-(4-aminophenyl)prop-2-enyl]piperazin-1-yl]-1-(1-benzothiophen-3-yl)propan-1-ol.

Molecular Properties

Compound Name3-[4-[3-(4-aminophenyl)prop-2-enyl]piperazin-1-yl]-1-(1-benzothiophen-3-yl)propan-1-ol
PubChem CID67083179
Molecular FormulaC24H29N3OS
Molecular Weight407.58 g/mol
Exact Mass407.20
IUPAC Name3-[4-[3-(4-aminophenyl)prop-2-enyl]piperazin-1-yl]-1-(1-benzothiophen-3-yl)propan-1-ol
SMILESNc1ccc(C=CCN2CCN(CCC(O)c3csc4ccccc34)CC2)cc1
InChIInChI=1S/C24H29N3OS/c25-20-9-7-19(8-10-20)4-3-12-26-14-16-27(17-15-26)13-11-23(28)22-18-29-24-6-2-1-5-21(22)24/h1-10,18,23,28H,11-17,25H2
InChIKeyAHECLGCUEYJCCW-UHFFFAOYSA-N
XLogP4.24
TPSA52.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(4-aminophenyl)prop-2-enyl]piperazin-1-yl]-1-(1-benzothiophen-3-yl)propan-1-ol?
The IUPAC name of 3-[4-[3-(4-aminophenyl)prop-2-enyl]piperazin-1-yl]-1-(1-benzothiophen-3-yl)propan-1-ol (CID 67083179) is 3-[4-[3-(4-aminophenyl)prop-2-enyl]piperazin-1-yl]-1-(1-benzothiophen-3-yl)propan-1-ol.
What is the SMILES notation for 3-[4-[3-(4-aminophenyl)prop-2-enyl]piperazin-1-yl]-1-(1-benzothiophen-3-yl)propan-1-ol?
The canonical SMILES for 3-[4-[3-(4-aminophenyl)prop-2-enyl]piperazin-1-yl]-1-(1-benzothiophen-3-yl)propan-1-ol is Nc1ccc(C=CCN2CCN(CCC(O)c3csc4ccccc34)CC2)cc1.
What is the InChIKey of 3-[4-[3-(4-aminophenyl)prop-2-enyl]piperazin-1-yl]-1-(1-benzothiophen-3-yl)propan-1-ol?
The InChIKey is AHECLGCUEYJCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3OS/c25-20-9-7-19(8-10-20)4-3-12-26-14-16-27(17-15-26)13-11-23(28)22-18-29-24-6-2-1-5-21(22)24/h1-10,18,23,28H,11-17,25H2.
What are the key properties of 3-[4-[3-(4-aminophenyl)prop-2-enyl]piperazin-1-yl]-1-(1-benzothiophen-3-yl)propan-1-ol?
3-[4-[3-(4-aminophenyl)prop-2-enyl]piperazin-1-yl]-1-(1-benzothiophen-3-yl)propan-1-ol has a molecular weight of 407.58 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(4-aminophenyl)prop-2-enyl]piperazin-1-yl]-1-(1-benzothiophen-3-yl)propan-1-ol is sourced from PubChem (CID 67083179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).