(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]-N-methylpropanamide

C18H28N3O4S+ — CID 9430213

IUPAC(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]-N-methylpropanamide
SMILESC[C@H](C(=O)N(C)[C@@H]1CCS(=O)(=O)C1)[NH+]1CCN(c2ccc(O)cc2)CC1
InChIInChI=1S/C18H27N3O4S/c1-14(18(23)19(2)16-7-12-26(24,25)13-16)20-8-10-21(11-9-20)15-3-5-17(22)6-4-15/h3-6,14,16,22H,7-13H2,1-2H3/p+1/t14-,16-/m1/s1
InChIKeyZGBMPLZELPOEHU-GDBMZVCRSA-O
MW382.51 g/mol
LogP-0.87
Rot. Bonds4

About (2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]-N-methylpropanamide

(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]-N-methylpropanamide (PubChem CID 9430213) has the molecular formula C18H28N3O4S+ and a molecular weight of 382.51 g/mol. Its IUPAC name is (2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]-N-methylpropanamide.

Molecular Properties

Compound Name(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]-N-methylpropanamide
PubChem CID9430213
Molecular FormulaC18H28N3O4S+
Molecular Weight382.51 g/mol
Exact Mass382.18
IUPAC Name(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]-N-methylpropanamide
SMILESC[C@H](C(=O)N(C)[C@@H]1CCS(=O)(=O)C1)[NH+]1CCN(c2ccc(O)cc2)CC1
InChIInChI=1S/C18H27N3O4S/c1-14(18(23)19(2)16-7-12-26(24,25)13-16)20-8-10-21(11-9-20)15-3-5-17(22)6-4-15/h3-6,14,16,22H,7-13H2,1-2H3/p+1/t14-,16-/m1/s1
InChIKeyZGBMPLZELPOEHU-GDBMZVCRSA-O
XLogP-0.87
TPSA82.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 5-0.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 9442782
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanamide
CID 9431621
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-phenylpiperazin-1-yl)propanamide
CID 9250290
N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 9027639
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-ethoxyphenyl)piperazin-1-yl]-N-methylpropanamide
CID 97101210
(2R)-N-cycloheptyl-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9276816
2-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenyl)-N-methylacetamide
CID 110355714
(2R)-2-[4-(3-chlorophenyl)piperazin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 9442785
(2R)-2-amino-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 78971907
N-(1,1-dioxothiolan-3-yl)-N-methyl-3-(4-pyrrolidin-1-ylanilino)propanamide
CID 109026675
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenyl)sulfanyl-N-methylpropanamide
CID 8740701
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 51199480

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]-N-methylpropanamide?
The IUPAC name of (2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]-N-methylpropanamide (CID 9430213) is (2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]-N-methylpropanamide.
What is the SMILES notation for (2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]-N-methylpropanamide?
The canonical SMILES for (2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]-N-methylpropanamide is C[C@H](C(=O)N(C)[C@@H]1CCS(=O)(=O)C1)[NH+]1CCN(c2ccc(O)cc2)CC1.
What is the InChIKey of (2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]-N-methylpropanamide?
The InChIKey is ZGBMPLZELPOEHU-GDBMZVCRSA-O. The full InChI is InChI=1S/C18H27N3O4S/c1-14(18(23)19(2)16-7-12-26(24,25)13-16)20-8-10-21(11-9-20)15-3-5-17(22)6-4-15/h3-6,14,16,22H,7-13H2,1-2H3/p+1/t14-,16-/m1/s1.
What are the key properties of (2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]-N-methylpropanamide?
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]-N-methylpropanamide has a molecular weight of 382.51 g/mol, XLogP of -0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]-N-methylpropanamide is sourced from PubChem (CID 9430213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).