ethyl 6-[[5-fluoro-2-(2-oxoethylsulfanylmethyl)piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C19H25FN4O3S2 — CID 142350455

IUPACethyl 6-[[5-fluoro-2-(2-oxoethylsulfanylmethyl)piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CC(F)CCC2CSCC=O)NC(c2nccs2)=NC1
InChIInChI=1S/C19H25FN4O3S2/c1-2-27-19(26)15-9-22-17(18-21-5-7-29-18)23-16(15)11-24-10-13(20)3-4-14(24)12-28-8-6-25/h5-7,13-14H,2-4,8-12H2,1H3,(H,22,23)
InChIKeyGFJAWBNMAZVWSV-UHFFFAOYSA-N
MW440.57 g/mol
LogP2.04
Rot. Bonds9

About ethyl 6-[[5-fluoro-2-(2-oxoethylsulfanylmethyl)piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

ethyl 6-[[5-fluoro-2-(2-oxoethylsulfanylmethyl)piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 142350455) has the molecular formula C19H25FN4O3S2 and a molecular weight of 440.57 g/mol. Its IUPAC name is ethyl 6-[[5-fluoro-2-(2-oxoethylsulfanylmethyl)piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[5-fluoro-2-(2-oxoethylsulfanylmethyl)piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID142350455
Molecular FormulaC19H25FN4O3S2
Molecular Weight440.57 g/mol
Exact Mass440.14
IUPAC Nameethyl 6-[[5-fluoro-2-(2-oxoethylsulfanylmethyl)piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CC(F)CCC2CSCC=O)NC(c2nccs2)=NC1
InChIInChI=1S/C19H25FN4O3S2/c1-2-27-19(26)15-9-22-17(18-21-5-7-29-18)23-16(15)11-24-10-13(20)3-4-14(24)12-28-8-6-25/h5-7,13-14H,2-4,8-12H2,1H3,(H,22,23)
InChIKeyGFJAWBNMAZVWSV-UHFFFAOYSA-N
XLogP2.04
TPSA83.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 6-[[5-fluoro-2-(2-oxoethylsulfanylmethyl)piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-bromo-3-fluorobenzene;ethyl 6-[[5-fluoro-2-(2-oxoethylsulfanylmethyl)piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methanol
CID 142350454
ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[5-fluoro-2-[[methyl(2-oxoethyl)amino]methyl]piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 142350424
2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5-fluoropiperidin-3-yl]methoxy]acetic acid
CID 142350412
ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[3-fluoro-4-(2-oxoethylsulfanylmethyl)piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methanol
CID 142350526
ethyl 6-[(2-methylmorpholin-4-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 144930165
1-chloro-3-fluorobenzene;ethyl 6-[[5,5-difluoro-2-[[methyl(2-oxoethyl)amino]methyl]piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methanol
CID 142350516
2-[[1-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidin-2-yl]methylsulfanyl]acetic acid
CID 164838995
1-bromo-3-fluorobenzene;ethyl 6-[(3-fluoro-4-hydroxypyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 142350432
1,3-dichlorobenzene;3-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]propanoic acid
CID 144847303
ethyl 6-[[2-(4,5-dimethyl-2-pyridinyl)-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 167108083
3-[[4-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-methanethioylpiperazin-2-yl]methyl-methylamino]-2,2-dimethylpropanoic acid
CID 155421107
ethyl 6-[[2-(2,2-dimethyl-3-oxopropyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 155375303

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[5-fluoro-2-(2-oxoethylsulfanylmethyl)piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[[5-fluoro-2-(2-oxoethylsulfanylmethyl)piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 142350455) is ethyl 6-[[5-fluoro-2-(2-oxoethylsulfanylmethyl)piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[[5-fluoro-2-(2-oxoethylsulfanylmethyl)piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[[5-fluoro-2-(2-oxoethylsulfanylmethyl)piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CC(F)CCC2CSCC=O)NC(c2nccs2)=NC1.
What is the InChIKey of ethyl 6-[[5-fluoro-2-(2-oxoethylsulfanylmethyl)piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is GFJAWBNMAZVWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4O3S2/c1-2-27-19(26)15-9-22-17(18-21-5-7-29-18)23-16(15)11-24-10-13(20)3-4-14(24)12-28-8-6-25/h5-7,13-14H,2-4,8-12H2,1H3,(H,22,23).
What are the key properties of ethyl 6-[[5-fluoro-2-(2-oxoethylsulfanylmethyl)piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
ethyl 6-[[5-fluoro-2-(2-oxoethylsulfanylmethyl)piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 440.57 g/mol, XLogP of 2.04, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[5-fluoro-2-(2-oxoethylsulfanylmethyl)piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 142350455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).