methyl (2S)-4-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetyl]thiomorpholine-2-carboxylate

C16H24N5O3S+ — CID 8595552

IUPACmethyl (2S)-4-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetyl]thiomorpholine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)C[NH+]2CCN(c3ncccn3)CC2)CCS1
InChIInChI=1S/C16H23N5O3S/c1-24-15(23)13-11-21(9-10-25-13)14(22)12-19-5-7-20(8-6-19)16-17-3-2-4-18-16/h2-4,13H,5-12H2,1H3/p+1/t13-/m0/s1
InChIKeyVMUQQOUEBBKGAH-ZDUSSCGKSA-O
MW366.47 g/mol
LogP-1.70
Rot. Bonds4

About methyl (2S)-4-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetyl]thiomorpholine-2-carboxylate

methyl (2S)-4-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetyl]thiomorpholine-2-carboxylate (PubChem CID 8595552) has the molecular formula C16H24N5O3S+ and a molecular weight of 366.47 g/mol. Its IUPAC name is methyl (2S)-4-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetyl]thiomorpholine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetyl]thiomorpholine-2-carboxylate
PubChem CID8595552
Molecular FormulaC16H24N5O3S+
Molecular Weight366.47 g/mol
Exact Mass366.16
IUPAC Namemethyl (2S)-4-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetyl]thiomorpholine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)C[NH+]2CCN(c3ncccn3)CC2)CCS1
InChIInChI=1S/C16H23N5O3S/c1-24-15(23)13-11-21(9-10-25-13)14(22)12-19-5-7-20(8-6-19)16-17-3-2-4-18-16/h2-4,13H,5-12H2,1H3/p+1/t13-/m0/s1
InChIKeyVMUQQOUEBBKGAH-ZDUSSCGKSA-O
XLogP-1.70
TPSA80.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 5-1.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-benzylpiperidin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone
CID 8542830
dimethyl (2R,4R)-3-[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]-1,3-thiazolidine-2,4-dicarboxylate
CID 7084990
methyl (2S)-4-[2-(2,3,4-trimethoxyphenyl)acetyl]thiomorpholine-2-carboxylate
CID 9084244
methyl (2S)-4-[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]thiomorpholine-2-carboxylate
CID 9272612
[(1R)-1-(4-chlorophenyl)ethyl]-[2-[(2S)-2-methoxycarbonylthiomorpholin-4-yl]-2-oxoethyl]azanium
CID 8636886
1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone
CID 8595538
N-(phenylcarbamoyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8595607
methyl (2R)-4-(1-benzyl-3-phenylpyrazole-4-carbonyl)thiomorpholine-2-carboxylate
CID 9272475
methyl (2S)-4-[2-(2-methylquinoline-4-carbonyl)oxyacetyl]thiomorpholine-2-carboxylate
CID 8577409
1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone
CID 8595261
N-(4-acetylphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 7436916
methyl (2R)-4-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoyl]thiomorpholine-2-carboxylate
CID 9272537

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetyl]thiomorpholine-2-carboxylate?
The IUPAC name of methyl (2S)-4-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetyl]thiomorpholine-2-carboxylate (CID 8595552) is methyl (2S)-4-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetyl]thiomorpholine-2-carboxylate.
What is the SMILES notation for methyl (2S)-4-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetyl]thiomorpholine-2-carboxylate?
The canonical SMILES for methyl (2S)-4-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetyl]thiomorpholine-2-carboxylate is COC(=O)[C@@H]1CN(C(=O)C[NH+]2CCN(c3ncccn3)CC2)CCS1.
What is the InChIKey of methyl (2S)-4-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetyl]thiomorpholine-2-carboxylate?
The InChIKey is VMUQQOUEBBKGAH-ZDUSSCGKSA-O. The full InChI is InChI=1S/C16H23N5O3S/c1-24-15(23)13-11-21(9-10-25-13)14(22)12-19-5-7-20(8-6-19)16-17-3-2-4-18-16/h2-4,13H,5-12H2,1H3/p+1/t13-/m0/s1.
What are the key properties of methyl (2S)-4-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetyl]thiomorpholine-2-carboxylate?
methyl (2S)-4-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetyl]thiomorpholine-2-carboxylate has a molecular weight of 366.47 g/mol, XLogP of -1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetyl]thiomorpholine-2-carboxylate is sourced from PubChem (CID 8595552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).