N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide

C21H33N3O4S — CID 8587178

IUPACN-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide
SMILESCC[C@H](C)N(C(=O)CN1CCN(c2ccc(OC)cc2)CC1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H33N3O4S/c1-4-17(2)24(19-9-14-29(26,27)16-19)21(25)15-22-10-12-23(13-11-22)18-5-7-20(28-3)8-6-18/h5-8,17,19H,4,9-16H2,1-3H3/t17-,19+/m0/s1
InChIKeyWUNUAEONTOOUHL-PKOBYXMFSA-N
MW423.58 g/mol
LogP1.63
Rot. Bonds7

About N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide

N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide (PubChem CID 8587178) has the molecular formula C21H33N3O4S and a molecular weight of 423.58 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide
PubChem CID8587178
Molecular FormulaC21H33N3O4S
Molecular Weight423.58 g/mol
Exact Mass423.22
IUPAC NameN-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide
SMILESCC[C@H](C)N(C(=O)CN1CCN(c2ccc(OC)cc2)CC1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H33N3O4S/c1-4-17(2)24(19-9-14-29(26,27)16-19)21(25)15-22-10-12-23(13-11-22)18-5-7-20(28-3)8-6-18/h5-8,17,19H,4,9-16H2,1-3H3/t17-,19+/m0/s1
InChIKeyWUNUAEONTOOUHL-PKOBYXMFSA-N
XLogP1.63
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide
CID 8587184
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[(2R)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 30725926
[2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7487554
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-ethoxyphenyl)piperazin-1-yl]-N-methylpropanamide
CID 97101210
N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-formyl-4-methoxyphenoxy)acetamide
CID 9199641
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N,N-diphenylacetamide
CID 3040739
methyl (2R)-2-[[(3S)-1,1-dioxothiolan-3-yl]-[2-(4-methoxyphenyl)acetyl]amino]propanoate
CID 39884610
propan-2-yl 2-[4-(4-methoxyphenyl)piperazin-1-yl]acetate
CID 60688983
N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide
CID 8587401
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(2-methylpropyl)acetamide
CID 8587824
N-[(2S)-butan-2-yl]-2-[4-(4-cyanophenyl)phenoxy]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 41437035
N-[(2R)-butan-2-yl]-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 40513413

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide?
The IUPAC name of N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide (CID 8587178) is N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide is CC[C@H](C)N(C(=O)CN1CCN(c2ccc(OC)cc2)CC1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide?
The InChIKey is WUNUAEONTOOUHL-PKOBYXMFSA-N. The full InChI is InChI=1S/C21H33N3O4S/c1-4-17(2)24(19-9-14-29(26,27)16-19)21(25)15-22-10-12-23(13-11-22)18-5-7-20(28-3)8-6-18/h5-8,17,19H,4,9-16H2,1-3H3/t17-,19+/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide?
N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide has a molecular weight of 423.58 g/mol, XLogP of 1.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 8587178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).