1-[(3S)-1,1-dioxothiolan-3-yl]-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]urea

C17H23FN4O4S — CID 51717134

IUPAC1-[(3S)-1,1-dioxothiolan-3-yl]-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]urea
SMILESO=C(NCC(=O)N1CCN(c2ccc(F)cc2)CC1)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H23FN4O4S/c18-13-1-3-15(4-2-13)21-6-8-22(9-7-21)16(23)11-19-17(24)20-14-5-10-27(25,26)12-14/h1-4,14H,5-12H2,(H2,19,20,24)/t14-/m0/s1
InChIKeyBZYGBUXPDYSJKR-AWEZNQCLSA-N
MW398.46 g/mol
LogP-0.04
Rot. Bonds4

About 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]urea

1-[(3S)-1,1-dioxothiolan-3-yl]-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]urea (PubChem CID 51717134) has the molecular formula C17H23FN4O4S and a molecular weight of 398.46 g/mol. Its IUPAC name is 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]urea.

Molecular Properties

Compound Name1-[(3S)-1,1-dioxothiolan-3-yl]-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]urea
PubChem CID51717134
Molecular FormulaC17H23FN4O4S
Molecular Weight398.46 g/mol
Exact Mass398.14
IUPAC Name1-[(3S)-1,1-dioxothiolan-3-yl]-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]urea
SMILESO=C(NCC(=O)N1CCN(c2ccc(F)cc2)CC1)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H23FN4O4S/c18-13-1-3-15(4-2-13)21-6-8-22(9-7-21)16(23)11-19-17(24)20-14-5-10-27(25,26)12-14/h1-4,14H,5-12H2,(H2,19,20,24)/t14-/m0/s1
InChIKeyBZYGBUXPDYSJKR-AWEZNQCLSA-N
XLogP-0.04
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3S)-1,1-dioxothiolan-3-yl]-3-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea
CID 98786570
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 9207349
4-fluoro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 9081763
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]urea
CID 9081569
N-(1,1-dioxothiolan-3-yl)-4-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 113109699
N-[(3S)-1,1-dioxothiolan-3-yl]-4-phenylpiperazine-1-carboxamide
CID 94017270
1-cyclohexyl-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]urea
CID 16621551
N-[2-(cyclopropylamino)-2-oxoethyl]-4-(4-fluorophenyl)piperazine-1-carboxamide
CID 53369031
1-(4-chlorophenyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]urea
CID 110371137
N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-4-pyrrolidin-1-ylbenzamide
CID 110406991
4-(3-chloro-4-fluorophenyl)-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
CID 113109711
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 9081766

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]urea?
The IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]urea (CID 51717134) is 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]urea.
What is the SMILES notation for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]urea?
The canonical SMILES for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]urea is O=C(NCC(=O)N1CCN(c2ccc(F)cc2)CC1)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]urea?
The InChIKey is BZYGBUXPDYSJKR-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23FN4O4S/c18-13-1-3-15(4-2-13)21-6-8-22(9-7-21)16(23)11-19-17(24)20-14-5-10-27(25,26)12-14/h1-4,14H,5-12H2,(H2,19,20,24)/t14-/m0/s1.
What are the key properties of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]urea?
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]urea has a molecular weight of 398.46 g/mol, XLogP of -0.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]urea is sourced from PubChem (CID 51717134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).