[1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-5-morpholin-4-ylpent-3-yn-2-yl]carbamic acid

C20H27FN4O5S — CID 67298069

IUPAC[1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-5-morpholin-4-ylpent-3-yn-2-yl]carbamic acid
SMILESO=C(O)NC(C#CCN1CCOCC1)CS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H27FN4O5S/c21-17-3-5-19(6-4-17)24-8-10-25(11-9-24)31(28,29)16-18(22-20(26)27)2-1-7-23-12-14-30-15-13-23/h3-6,18,22H,7-16H2,(H,26,27)
InChIKeyMVHSESPRYCRECB-UHFFFAOYSA-N
MW454.52 g/mol
LogP0.25
Rot. Bonds6

About [1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-5-morpholin-4-ylpent-3-yn-2-yl]carbamic acid

[1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-5-morpholin-4-ylpent-3-yn-2-yl]carbamic acid (PubChem CID 67298069) has the molecular formula C20H27FN4O5S and a molecular weight of 454.52 g/mol. Its IUPAC name is [1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-5-morpholin-4-ylpent-3-yn-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-5-morpholin-4-ylpent-3-yn-2-yl]carbamic acid
PubChem CID67298069
Molecular FormulaC20H27FN4O5S
Molecular Weight454.52 g/mol
Exact Mass454.17
IUPAC Name[1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-5-morpholin-4-ylpent-3-yn-2-yl]carbamic acid
SMILESO=C(O)NC(C#CCN1CCOCC1)CS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H27FN4O5S/c21-17-3-5-19(6-4-17)24-8-10-25(11-9-24)31(28,29)16-18(22-20(26)27)2-1-7-23-12-14-30-15-13-23/h3-6,18,22H,7-16H2,(H,26,27)
InChIKeyMVHSESPRYCRECB-UHFFFAOYSA-N
XLogP0.25
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-5-morpholin-4-ylpent-3-yn-2-yl]carbamic acid?
The IUPAC name of [1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-5-morpholin-4-ylpent-3-yn-2-yl]carbamic acid (CID 67298069) is [1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-5-morpholin-4-ylpent-3-yn-2-yl]carbamic acid.
What is the SMILES notation for [1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-5-morpholin-4-ylpent-3-yn-2-yl]carbamic acid?
The canonical SMILES for [1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-5-morpholin-4-ylpent-3-yn-2-yl]carbamic acid is O=C(O)NC(C#CCN1CCOCC1)CS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of [1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-5-morpholin-4-ylpent-3-yn-2-yl]carbamic acid?
The InChIKey is MVHSESPRYCRECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O5S/c21-17-3-5-19(6-4-17)24-8-10-25(11-9-24)31(28,29)16-18(22-20(26)27)2-1-7-23-12-14-30-15-13-23/h3-6,18,22H,7-16H2,(H,26,27).
What are the key properties of [1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-5-morpholin-4-ylpent-3-yn-2-yl]carbamic acid?
[1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-5-morpholin-4-ylpent-3-yn-2-yl]carbamic acid has a molecular weight of 454.52 g/mol, XLogP of 0.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-5-morpholin-4-ylpent-3-yn-2-yl]carbamic acid is sourced from PubChem (CID 67298069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).