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

C19H29FN3O3S+ — CID 9431621

IUPAC(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanamide
SMILESCCN(C(=O)[C@H](C)[NH+]1CCN(c2ccc(F)cc2)CC1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H28FN3O3S/c1-3-23(18-8-13-27(25,26)14-18)19(24)15(2)21-9-11-22(12-10-21)17-6-4-16(20)5-7-17/h4-7,15,18H,3,8-14H2,1-2H3/p+1/t15-,18-/m0/s1
InChIKeyAIGRDPVUTGXCIZ-YJBOKZPZSA-O
MW398.52 g/mol
LogP-0.05
Rot. Bonds5

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

(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanamide (PubChem CID 9431621) has the molecular formula C19H29FN3O3S+ and a molecular weight of 398.52 g/mol. Its IUPAC name is (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanamide
PubChem CID9431621
Molecular FormulaC19H29FN3O3S+
Molecular Weight398.52 g/mol
Exact Mass398.19
IUPAC Name(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanamide
SMILESCCN(C(=O)[C@H](C)[NH+]1CCN(c2ccc(F)cc2)CC1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H28FN3O3S/c1-3-23(18-8-13-27(25,26)14-18)19(24)15(2)21-9-11-22(12-10-21)17-6-4-16(20)5-7-17/h4-7,15,18H,3,8-14H2,1-2H3/p+1/t15-,18-/m0/s1
InChIKeyAIGRDPVUTGXCIZ-YJBOKZPZSA-O
XLogP-0.05
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.52
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]-N-methylpropanamide
CID 9430213
(2S)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 9442782
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(4-fluorophenyl)butanamide
CID 110316535
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[4-(2-fluorophenyl)piperazin-1-yl]propanamide
CID 25393057
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(4-fluorophenyl)urea
CID 108866926
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 5-(4-fluorophenyl)thiophene-2-carboxylate
CID 46625982
(2R)-2-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
CID 78973243
N-(1,1-dioxothiolan-3-yl)-N,4-diethyl-3-(4-fluorophenyl)hexanamide
CID 110355785
N-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenoxy)-N-[(4-fluorophenyl)methyl]propanamide
CID 18818033
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[4-(4-methylpiperidin-1-yl)anilino]acetamide
CID 109003553
2-[[5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 3877999
4-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpiperazine-1-carboxamide
CID 108989780

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanamide?
The IUPAC name of (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanamide (CID 9431621) is (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanamide.
What is the SMILES notation for (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanamide?
The canonical SMILES for (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanamide is CCN(C(=O)[C@H](C)[NH+]1CCN(c2ccc(F)cc2)CC1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanamide?
The InChIKey is AIGRDPVUTGXCIZ-YJBOKZPZSA-O. The full InChI is InChI=1S/C19H28FN3O3S/c1-3-23(18-8-13-27(25,26)14-18)19(24)15(2)21-9-11-22(12-10-21)17-6-4-16(20)5-7-17/h4-7,15,18H,3,8-14H2,1-2H3/p+1/t15-,18-/m0/s1.
What are the key properties of (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanamide?
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanamide has a molecular weight of 398.52 g/mol, XLogP of -0.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanamide is sourced from PubChem (CID 9431621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).