4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]-N-heptan-4-yl-N-propylbutanamide

C26H40FN3OS — CID 71057338

IUPAC4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]-N-heptan-4-yl-N-propylbutanamide
SMILESCCCC(CCC)N(CCC)C(=O)CCCN1CCN(c2csc3cc(F)ccc23)CC1
InChIInChI=1S/C26H40FN3OS/c1-4-8-22(9-5-2)30(13-6-3)26(31)10-7-14-28-15-17-29(18-16-28)24-20-32-25-19-21(27)11-12-23(24)25/h11-12,19-20,22H,4-10,13-18H2,1-3H3
InChIKeyUKIMIXIMGCMPLG-UHFFFAOYSA-N
MW461.69 g/mol
LogP6.15
Rot. Bonds12

About 4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]-N-heptan-4-yl-N-propylbutanamide

4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]-N-heptan-4-yl-N-propylbutanamide (PubChem CID 71057338) has the molecular formula C26H40FN3OS and a molecular weight of 461.69 g/mol. Its IUPAC name is 4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]-N-heptan-4-yl-N-propylbutanamide.

Molecular Properties

Compound Name4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]-N-heptan-4-yl-N-propylbutanamide
PubChem CID71057338
Molecular FormulaC26H40FN3OS
Molecular Weight461.69 g/mol
Exact Mass461.29
IUPAC Name4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]-N-heptan-4-yl-N-propylbutanamide
SMILESCCCC(CCC)N(CCC)C(=O)CCCN1CCN(c2csc3cc(F)ccc23)CC1
InChIInChI=1S/C26H40FN3OS/c1-4-8-22(9-5-2)30(13-6-3)26(31)10-7-14-28-15-17-29(18-16-28)24-20-32-25-19-21(27)11-12-23(24)25/h11-12,19-20,22H,4-10,13-18H2,1-3H3
InChIKeyUKIMIXIMGCMPLG-UHFFFAOYSA-N
XLogP6.15
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.69
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]-N-heptan-4-yl-N-propylbutanamide?
The IUPAC name of 4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]-N-heptan-4-yl-N-propylbutanamide (CID 71057338) is 4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]-N-heptan-4-yl-N-propylbutanamide.
What is the SMILES notation for 4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]-N-heptan-4-yl-N-propylbutanamide?
The canonical SMILES for 4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]-N-heptan-4-yl-N-propylbutanamide is CCCC(CCC)N(CCC)C(=O)CCCN1CCN(c2csc3cc(F)ccc23)CC1.
What is the InChIKey of 4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]-N-heptan-4-yl-N-propylbutanamide?
The InChIKey is UKIMIXIMGCMPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40FN3OS/c1-4-8-22(9-5-2)30(13-6-3)26(31)10-7-14-28-15-17-29(18-16-28)24-20-32-25-19-21(27)11-12-23(24)25/h11-12,19-20,22H,4-10,13-18H2,1-3H3.
What are the key properties of 4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]-N-heptan-4-yl-N-propylbutanamide?
4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]-N-heptan-4-yl-N-propylbutanamide has a molecular weight of 461.69 g/mol, XLogP of 6.15, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]-N-heptan-4-yl-N-propylbutanamide is sourced from PubChem (CID 71057338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).