2-[(4-fluorophenyl)methyl]-5-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]thiomorpholin-3-one

C19H21FN4O2S2 — CID 24675827

IUPAC2-[(4-fluorophenyl)methyl]-5-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]thiomorpholin-3-one
SMILESO=C1NC(C(=O)N2CCN(c3nccs3)CC2)CSC1Cc1ccc(F)cc1
InChIInChI=1S/C19H21FN4O2S2/c20-14-3-1-13(2-4-14)11-16-17(25)22-15(12-28-16)18(26)23-6-8-24(9-7-23)19-21-5-10-27-19/h1-5,10,15-16H,6-9,11-12H2,(H,22,25)
InChIKeyOINQMGMPHGATSO-UHFFFAOYSA-N
MW420.54 g/mol
LogP1.77
Rot. Bonds4

About 2-[(4-fluorophenyl)methyl]-5-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]thiomorpholin-3-one

2-[(4-fluorophenyl)methyl]-5-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]thiomorpholin-3-one (PubChem CID 24675827) has the molecular formula C19H21FN4O2S2 and a molecular weight of 420.54 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-5-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]thiomorpholin-3-one.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-5-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]thiomorpholin-3-one
PubChem CID24675827
Molecular FormulaC19H21FN4O2S2
Molecular Weight420.54 g/mol
Exact Mass420.11
IUPAC Name2-[(4-fluorophenyl)methyl]-5-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]thiomorpholin-3-one
SMILESO=C1NC(C(=O)N2CCN(c3nccs3)CC2)CSC1Cc1ccc(F)cc1
InChIInChI=1S/C19H21FN4O2S2/c20-14-3-1-13(2-4-14)11-16-17(25)22-15(12-28-16)18(26)23-6-8-24(9-7-23)19-21-5-10-27-19/h1-5,10,15-16H,6-9,11-12H2,(H,22,25)
InChIKeyOINQMGMPHGATSO-UHFFFAOYSA-N
XLogP1.77
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-5-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]thiomorpholin-3-one?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-5-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]thiomorpholin-3-one (CID 24675827) is 2-[(4-fluorophenyl)methyl]-5-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]thiomorpholin-3-one.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-5-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]thiomorpholin-3-one?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-5-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]thiomorpholin-3-one is O=C1NC(C(=O)N2CCN(c3nccs3)CC2)CSC1Cc1ccc(F)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-5-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]thiomorpholin-3-one?
The InChIKey is OINQMGMPHGATSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O2S2/c20-14-3-1-13(2-4-14)11-16-17(25)22-15(12-28-16)18(26)23-6-8-24(9-7-23)19-21-5-10-27-19/h1-5,10,15-16H,6-9,11-12H2,(H,22,25).
What are the key properties of 2-[(4-fluorophenyl)methyl]-5-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]thiomorpholin-3-one?
2-[(4-fluorophenyl)methyl]-5-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]thiomorpholin-3-one has a molecular weight of 420.54 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-5-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]thiomorpholin-3-one is sourced from PubChem (CID 24675827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).