3-[4-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]propanoic acid

C17H22N4O4S2 — CID 144930177

IUPAC3-[4-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]propanoic acid
SMILESCOC(=O)C1=C(CN2CCSCC2CCC(=O)O)NC(c2nccs2)=NC1
InChIInChI=1S/C17H22N4O4S2/c1-25-17(24)12-8-19-15(16-18-4-6-27-16)20-13(12)9-21-5-7-26-10-11(21)2-3-14(22)23/h4,6,11H,2-3,5,7-10H2,1H3,(H,19,20)(H,22,23)
InChIKeyKBLCYGBUNNGVHU-UHFFFAOYSA-N
MW410.52 g/mol
LogP1.20
Rot. Bonds7

About 3-[4-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]propanoic acid

3-[4-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]propanoic acid (PubChem CID 144930177) has the molecular formula C17H22N4O4S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 3-[4-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]propanoic acid
PubChem CID144930177
Molecular FormulaC17H22N4O4S2
Molecular Weight410.52 g/mol
Exact Mass410.11
IUPAC Name3-[4-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]propanoic acid
SMILESCOC(=O)C1=C(CN2CCSCC2CCC(=O)O)NC(c2nccs2)=NC1
InChIInChI=1S/C17H22N4O4S2/c1-25-17(24)12-8-19-15(16-18-4-6-27-16)20-13(12)9-21-5-7-26-10-11(21)2-3-14(22)23/h4,6,11H,2-3,5,7-10H2,1H3,(H,19,20)(H,22,23)
InChIKeyKBLCYGBUNNGVHU-UHFFFAOYSA-N
XLogP1.20
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

3-[4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-methoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]propanoic acid
CID 144930101
ethane;fluorobenzene;3-[4-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]propanoic acid
CID 144930182
methyl 6-[[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 139538417
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
3-[(3R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]-2-methylpropanoic acid
CID 118409442
3-[(2R)-4-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-2-methylpropanoic acid
CID 144930179
3-[(3S)-4-[[(4S)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]propanoic acid
CID 118409562
1-chloro-3-fluorobenzene;3-[4,4-difluoro-1-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]pyrrolidin-2-yl]-2-methylpropanoic acid
CID 144847290
2-[4-[(8aS)-7-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]-2-methylpropanoic acid
CID 155097715
ethyl 6-[[5-fluoro-2-(2-oxoethylsulfanylmethyl)piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 142350455
ethyl 6-[(2-methylmorpholin-4-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 144930165
3-[4-[[4-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperazine-1-carbonyl]-methylamino]phenyl]propanoic acid
CID 167180428

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]propanoic acid?
The IUPAC name of 3-[4-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]propanoic acid (CID 144930177) is 3-[4-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]propanoic acid.
What is the SMILES notation for 3-[4-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]propanoic acid?
The canonical SMILES for 3-[4-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]propanoic acid is COC(=O)C1=C(CN2CCSCC2CCC(=O)O)NC(c2nccs2)=NC1.
What is the InChIKey of 3-[4-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]propanoic acid?
The InChIKey is KBLCYGBUNNGVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4S2/c1-25-17(24)12-8-19-15(16-18-4-6-27-16)20-13(12)9-21-5-7-26-10-11(21)2-3-14(22)23/h4,6,11H,2-3,5,7-10H2,1H3,(H,19,20)(H,22,23).
What are the key properties of 3-[4-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]propanoic acid?
3-[4-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]propanoic acid has a molecular weight of 410.52 g/mol, XLogP of 1.20, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]propanoic acid is sourced from PubChem (CID 144930177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).