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

C18H28N3O4S+ — CID 9249256

IUPAC(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
SMILESCOc1ccccc1N1CC[NH+]([C@H](C)C(=O)N[C@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C18H27N3O4S/c1-14(18(22)19-15-7-12-26(23,24)13-15)20-8-10-21(11-9-20)16-5-3-4-6-17(16)25-2/h3-6,14-15H,7-13H2,1-2H3,(H,19,22)/p+1/t14-,15+/m1/s1
InChIKeyOYFXAAXUHNIYRL-CABCVRRESA-O
MW382.51 g/mol
LogP-0.91
Rot. Bonds5

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

(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide (PubChem CID 9249256) has the molecular formula C18H28N3O4S+ and a molecular weight of 382.51 g/mol. Its IUPAC name is (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
PubChem CID9249256
Molecular FormulaC18H28N3O4S+
Molecular Weight382.51 g/mol
Exact Mass382.18
IUPAC Name(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
SMILESCOc1ccccc1N1CC[NH+]([C@H](C)C(=O)N[C@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C18H27N3O4S/c1-14(18(22)19-15-7-12-26(23,24)13-15)20-8-10-21(11-9-20)16-5-3-4-6-17(16)25-2/h3-6,14-15H,7-13H2,1-2H3,(H,19,22)/p+1/t14-,15+/m1/s1
InChIKeyOYFXAAXUHNIYRL-CABCVRRESA-O
XLogP-0.91
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 5-0.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide
CID 9249253
N-(1,1-dioxothiolan-3-yl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropanamide
CID 108949040
(2R)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(2-methylpropyl)propanamide
CID 9249294
N-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenoxy)propanamide
CID 2908716
(2R)-N-(2,6-dimethylphenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9249376
(2S)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(2-phenylphenyl)propanamide
CID 2100076
(2R)-N-(tert-butylcarbamoyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9249446
(2S)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 2552521
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propanamide
CID 9459828
(2R)-N-[(2-chlorophenyl)methyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9249328
(2S)-1-(4-benzylpiperidin-1-yl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-1-one
CID 9249428
(2R)-N-(3-fluorophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9249280

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide?
The IUPAC name of (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide (CID 9249256) is (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide.
What is the SMILES notation for (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide?
The canonical SMILES for (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide is COc1ccccc1N1CC[NH+]([C@H](C)C(=O)N[C@H]2CCS(=O)(=O)C2)CC1.
What is the InChIKey of (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide?
The InChIKey is OYFXAAXUHNIYRL-CABCVRRESA-O. The full InChI is InChI=1S/C18H27N3O4S/c1-14(18(22)19-15-7-12-26(23,24)13-15)20-8-10-21(11-9-20)16-5-3-4-6-17(16)25-2/h3-6,14-15H,7-13H2,1-2H3,(H,19,22)/p+1/t14-,15+/m1/s1.
What are the key properties of (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide?
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide has a molecular weight of 382.51 g/mol, XLogP of -0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide is sourced from PubChem (CID 9249256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).