N-acetyl-N-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butyl]-2-methylpropanamide

C22H30FN3O2S — CID 10047715

IUPACN-acetyl-N-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butyl]-2-methylpropanamide
SMILESCC(=O)N(CCCCN1CCN(c2csc3cc(F)ccc23)CC1)C(=O)C(C)C
InChIInChI=1S/C22H30FN3O2S/c1-16(2)22(28)26(17(3)27)9-5-4-8-24-10-12-25(13-11-24)20-15-29-21-14-18(23)6-7-19(20)21/h6-7,14-16H,4-5,8-13H2,1-3H3
InChIKeyTVGWIIPPSUVIDK-UHFFFAOYSA-N
MW419.57 g/mol
LogP3.97
Rot. Bonds7

About N-acetyl-N-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butyl]-2-methylpropanamide

N-acetyl-N-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butyl]-2-methylpropanamide (PubChem CID 10047715) has the molecular formula C22H30FN3O2S and a molecular weight of 419.57 g/mol. Its IUPAC name is N-acetyl-N-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-acetyl-N-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butyl]-2-methylpropanamide
PubChem CID10047715
Molecular FormulaC22H30FN3O2S
Molecular Weight419.57 g/mol
Exact Mass419.20
IUPAC NameN-acetyl-N-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butyl]-2-methylpropanamide
SMILESCC(=O)N(CCCCN1CCN(c2csc3cc(F)ccc23)CC1)C(=O)C(C)C
InChIInChI=1S/C22H30FN3O2S/c1-16(2)22(28)26(17(3)27)9-5-4-8-24-10-12-25(13-11-24)20-15-29-21-14-18(23)6-7-19(20)21/h6-7,14-16H,4-5,8-13H2,1-3H3
InChIKeyTVGWIIPPSUVIDK-UHFFFAOYSA-N
XLogP3.97
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-acetyl-N-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butyl]-2-methylpropanamide?
The IUPAC name of N-acetyl-N-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butyl]-2-methylpropanamide (CID 10047715) is N-acetyl-N-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butyl]-2-methylpropanamide.
What is the SMILES notation for N-acetyl-N-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butyl]-2-methylpropanamide?
The canonical SMILES for N-acetyl-N-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butyl]-2-methylpropanamide is CC(=O)N(CCCCN1CCN(c2csc3cc(F)ccc23)CC1)C(=O)C(C)C.
What is the InChIKey of N-acetyl-N-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butyl]-2-methylpropanamide?
The InChIKey is TVGWIIPPSUVIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O2S/c1-16(2)22(28)26(17(3)27)9-5-4-8-24-10-12-25(13-11-24)20-15-29-21-14-18(23)6-7-19(20)21/h6-7,14-16H,4-5,8-13H2,1-3H3.
What are the key properties of N-acetyl-N-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butyl]-2-methylpropanamide?
N-acetyl-N-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butyl]-2-methylpropanamide has a molecular weight of 419.57 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-N-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butyl]-2-methylpropanamide is sourced from PubChem (CID 10047715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).