4-[2-[5-(3-fluorophenyl)-8-methoxycarbothioyloxy-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl]ethyl]-1-(3-methylsulfanylphenyl)piperazin-2-one

C28H31FN4O3S2 — CID 22980266

IUPAC4-[2-[5-(3-fluorophenyl)-8-methoxycarbothioyloxy-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl]ethyl]-1-(3-methylsulfanylphenyl)piperazin-2-one
SMILESCOC(=S)OC1CCC(c2cccc(F)c2)n2c(CCN3CCN(c4cccc(SC)c4)C(=O)C3)cnc21
InChIInChI=1S/C28H31FN4O3S2/c1-35-28(37)36-25-10-9-24(19-5-3-6-20(29)15-19)33-22(17-30-27(25)33)11-12-31-13-14-32(26(34)18-31)21-7-4-8-23(16-21)38-2/h3-8,15-17,24-25H,9-14,18H2,1-2H3
InChIKeyMTBFTYXTFWXDPT-UHFFFAOYSA-N
MW554.71 g/mol
LogP5.01
Rot. Bonds7

About 4-[2-[5-(3-fluorophenyl)-8-methoxycarbothioyloxy-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl]ethyl]-1-(3-methylsulfanylphenyl)piperazin-2-one

4-[2-[5-(3-fluorophenyl)-8-methoxycarbothioyloxy-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl]ethyl]-1-(3-methylsulfanylphenyl)piperazin-2-one (PubChem CID 22980266) has the molecular formula C28H31FN4O3S2 and a molecular weight of 554.71 g/mol. Its IUPAC name is 4-[2-[5-(3-fluorophenyl)-8-methoxycarbothioyloxy-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl]ethyl]-1-(3-methylsulfanylphenyl)piperazin-2-one.

Molecular Properties

Compound Name4-[2-[5-(3-fluorophenyl)-8-methoxycarbothioyloxy-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl]ethyl]-1-(3-methylsulfanylphenyl)piperazin-2-one
PubChem CID22980266
Molecular FormulaC28H31FN4O3S2
Molecular Weight554.71 g/mol
Exact Mass554.18
IUPAC Name4-[2-[5-(3-fluorophenyl)-8-methoxycarbothioyloxy-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl]ethyl]-1-(3-methylsulfanylphenyl)piperazin-2-one
SMILESCOC(=S)OC1CCC(c2cccc(F)c2)n2c(CCN3CCN(c4cccc(SC)c4)C(=O)C3)cnc21
InChIInChI=1S/C28H31FN4O3S2/c1-35-28(37)36-25-10-9-24(19-5-3-6-20(29)15-19)33-22(17-30-27(25)33)11-12-31-13-14-32(26(34)18-31)21-7-4-8-23(16-21)38-2/h3-8,15-17,24-25H,9-14,18H2,1-2H3
InChIKeyMTBFTYXTFWXDPT-UHFFFAOYSA-N
XLogP5.01
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.71
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[2-[5-(3-fluorophenyl)-8-methoxycarbothioyloxy-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl]ethyl]-1-(3-methylsulfanylphenyl)piperazin-2-one with MolForge

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Related Compounds

4-[2-[5-(3-fluorophenyl)-8-hydroxy-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl]ethyl]-1-[(3-methylphenyl)methyl]piperazin-2-one
CID 22980265
4-[2-[5-(3-fluorophenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl]ethyl]-1-[(3-methylphenyl)methyl]piperazin-2-one
CID 22980263
CID 59044875
CID 59044875
4-[(2-amino-1,3-thiazol-5-yl)methyl]-1-(3-fluorophenyl)piperazin-2-one
CID 120905181
4-(chloromethyl)-1-(3-methylsulfanylphenyl)pyrrolidin-2-one
CID 168507625
N-[(4-fluorophenyl)methyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17433547
1-(3-fluorophenyl)-4-[(3-methylpyrrolidin-3-yl)methyl]piperazin-2-one
CID 120905183
4-(2-hydroxybutyl)-1-(3-methoxyphenyl)piperazin-2-one
CID 70737370
3-bromo-1-(3-methylsulfanylphenyl)pyrrolidin-2-one
CID 63788574
(4S)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one
CID 40852547
(3S)-N-[[2-(difluoromethoxy)phenyl]methyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 41369270
1-(4-fluorophenyl)-3-[2-(3-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 120736568

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-(3-fluorophenyl)-8-methoxycarbothioyloxy-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl]ethyl]-1-(3-methylsulfanylphenyl)piperazin-2-one?
The IUPAC name of 4-[2-[5-(3-fluorophenyl)-8-methoxycarbothioyloxy-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl]ethyl]-1-(3-methylsulfanylphenyl)piperazin-2-one (CID 22980266) is 4-[2-[5-(3-fluorophenyl)-8-methoxycarbothioyloxy-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl]ethyl]-1-(3-methylsulfanylphenyl)piperazin-2-one.
What is the SMILES notation for 4-[2-[5-(3-fluorophenyl)-8-methoxycarbothioyloxy-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl]ethyl]-1-(3-methylsulfanylphenyl)piperazin-2-one?
The canonical SMILES for 4-[2-[5-(3-fluorophenyl)-8-methoxycarbothioyloxy-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl]ethyl]-1-(3-methylsulfanylphenyl)piperazin-2-one is COC(=S)OC1CCC(c2cccc(F)c2)n2c(CCN3CCN(c4cccc(SC)c4)C(=O)C3)cnc21.
What is the InChIKey of 4-[2-[5-(3-fluorophenyl)-8-methoxycarbothioyloxy-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl]ethyl]-1-(3-methylsulfanylphenyl)piperazin-2-one?
The InChIKey is MTBFTYXTFWXDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O3S2/c1-35-28(37)36-25-10-9-24(19-5-3-6-20(29)15-19)33-22(17-30-27(25)33)11-12-31-13-14-32(26(34)18-31)21-7-4-8-23(16-21)38-2/h3-8,15-17,24-25H,9-14,18H2,1-2H3.
What are the key properties of 4-[2-[5-(3-fluorophenyl)-8-methoxycarbothioyloxy-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl]ethyl]-1-(3-methylsulfanylphenyl)piperazin-2-one?
4-[2-[5-(3-fluorophenyl)-8-methoxycarbothioyloxy-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl]ethyl]-1-(3-methylsulfanylphenyl)piperazin-2-one has a molecular weight of 554.71 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-(3-fluorophenyl)-8-methoxycarbothioyloxy-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl]ethyl]-1-(3-methylsulfanylphenyl)piperazin-2-one is sourced from PubChem (CID 22980266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).