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

C25H32FN5O4 — CID 30673967

IUPACN'-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-N-[2-(dimethylamino)ethyl]oxamide
SMILESCN(C)CCNC(=O)C(=O)NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C25H32FN5O4/c1-29(2)10-9-27-24(32)25(33)28-16-21(18-7-8-22-23(15-18)35-17-34-22)31-13-11-30(12-14-31)20-6-4-3-5-19(20)26/h3-8,15,21H,9-14,16-17H2,1-2H3,(H,27,32)(H,28,33)/t21-/m1/s1
InChIKeyPBDRQCTVDNXHAQ-OAQYLSRUSA-N
MW485.56 g/mol
LogP1.21
Rot. Bonds8

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

N'-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-N-[2-(dimethylamino)ethyl]oxamide (PubChem CID 30673967) has the molecular formula C25H32FN5O4 and a molecular weight of 485.56 g/mol. Its IUPAC name is N'-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-N-[2-(dimethylamino)ethyl]oxamide.

Molecular Properties

Compound NameN'-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-N-[2-(dimethylamino)ethyl]oxamide
PubChem CID30673967
Molecular FormulaC25H32FN5O4
Molecular Weight485.56 g/mol
Exact Mass485.24
IUPAC NameN'-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-N-[2-(dimethylamino)ethyl]oxamide
SMILESCN(C)CCNC(=O)C(=O)NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C25H32FN5O4/c1-29(2)10-9-27-24(32)25(33)28-16-21(18-7-8-22-23(15-18)35-17-34-22)31-13-11-30(12-14-31)20-6-4-3-5-19(20)26/h3-8,15,21H,9-14,16-17H2,1-2H3,(H,27,32)(H,28,33)/t21-/m1/s1
InChIKeyPBDRQCTVDNXHAQ-OAQYLSRUSA-N
XLogP1.21
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(3-methylbutyl)oxamide
CID 30673964
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-(1,3-benzodioxol-5-ylmethyl)-N'-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl]oxamide
CID 41234760

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-[2-(dimethylamino)ethyl]oxamide?
The IUPAC name of N'-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-N-[2-(dimethylamino)ethyl]oxamide (CID 30673967) is N'-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-N-[2-(dimethylamino)ethyl]oxamide.
What is the SMILES notation for N'-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-N-[2-(dimethylamino)ethyl]oxamide?
The canonical SMILES for N'-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-N-[2-(dimethylamino)ethyl]oxamide is CN(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-[2-(dimethylamino)ethyl]oxamide?
The InChIKey is PBDRQCTVDNXHAQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H32FN5O4/c1-29(2)10-9-27-24(32)25(33)28-16-21(18-7-8-22-23(15-18)35-17-34-22)31-13-11-30(12-14-31)20-6-4-3-5-19(20)26/h3-8,15,21H,9-14,16-17H2,1-2H3,(H,27,32)(H,28,33)/t21-/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-[2-(dimethylamino)ethyl]oxamide?
N'-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-N-[2-(dimethylamino)ethyl]oxamide has a molecular weight of 485.56 g/mol, XLogP of 1.21, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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-[2-(dimethylamino)ethyl]oxamide is sourced from PubChem (CID 30673967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).