N'-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-N-(3-methylbutyl)oxamide

C26H33FN4O4 — CID 30673964

IUPACN'-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-N-(3-methylbutyl)oxamide
SMILESCC(C)CCNC(=O)C(=O)NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C26H33FN4O4/c1-18(2)9-10-28-25(32)26(33)29-16-22(19-7-8-23-24(15-19)35-17-34-23)31-13-11-30(12-14-31)21-6-4-3-5-20(21)27/h3-8,15,18,22H,9-14,16-17H2,1-2H3,(H,28,32)(H,29,33)/t22-/m1/s1
InChIKeyWCGNWDNXDFSOBP-JOCHJYFZSA-N
MW484.57 g/mol
LogP2.70
Rot. Bonds8

About N'-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-N-(3-methylbutyl)oxamide

N'-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-N-(3-methylbutyl)oxamide (PubChem CID 30673964) has the molecular formula C26H33FN4O4 and a molecular weight of 484.57 g/mol. Its IUPAC name is N'-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-N-(3-methylbutyl)oxamide.

Molecular Properties

Compound NameN'-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-N-(3-methylbutyl)oxamide
PubChem CID30673964
Molecular FormulaC26H33FN4O4
Molecular Weight484.57 g/mol
Exact Mass484.25
IUPAC NameN'-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-N-(3-methylbutyl)oxamide
SMILESCC(C)CCNC(=O)C(=O)NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C26H33FN4O4/c1-18(2)9-10-28-25(32)26(33)29-16-22(19-7-8-23-24(15-19)35-17-34-23)31-13-11-30(12-14-31)21-6-4-3-5-20(21)27/h3-8,15,18,22H,9-14,16-17H2,1-2H3,(H,28,32)(H,29,33)/t22-/m1/s1
InChIKeyWCGNWDNXDFSOBP-JOCHJYFZSA-N
XLogP2.70
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.57
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-N-[2-(dimethylamino)ethyl]oxamide
CID 30673967
N-[2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-N'-cyclopropyloxamide
CID 18574731
N-[2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-2,6-difluorobenzamide
CID 18574716
N-[2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-3,3-dimethylbutanamide
CID 18574726
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-3,4-dimethylbenzamide
CID 27509971
1-[2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-3-(4-chlorophenyl)urea
CID 18574706
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4-nitrobenzamide
CID 26842895
1-[2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-3-(3-chlorophenyl)urea
CID 18574718
N'-(1,3-benzodioxol-5-yl)-N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]oxamide
CID 95043704
N'-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(2-methoxyethyl)oxamide
CID 18574689
N'-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-butyloxamide
CID 18574688
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N'-propan-2-yloxamide
CID 30673919

Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-N-(3-methylbutyl)oxamide?
The IUPAC name of N'-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-N-(3-methylbutyl)oxamide (CID 30673964) is N'-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-N-(3-methylbutyl)oxamide.
What is the SMILES notation for N'-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-N-(3-methylbutyl)oxamide?
The canonical SMILES for N'-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-N-(3-methylbutyl)oxamide is CC(C)CCNC(=O)C(=O)NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of N'-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-N-(3-methylbutyl)oxamide?
The InChIKey is WCGNWDNXDFSOBP-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H33FN4O4/c1-18(2)9-10-28-25(32)26(33)29-16-22(19-7-8-23-24(15-19)35-17-34-23)31-13-11-30(12-14-31)21-6-4-3-5-20(21)27/h3-8,15,18,22H,9-14,16-17H2,1-2H3,(H,28,32)(H,29,33)/t22-/m1/s1.
What are the key properties of N'-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-N-(3-methylbutyl)oxamide?
N'-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-N-(3-methylbutyl)oxamide has a molecular weight of 484.57 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-N-(3-methylbutyl)oxamide is sourced from PubChem (CID 30673964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).