N-(2-hydroxyethyl)-6,6-dimethyl-N-[(1-methylimidazol-2-yl)methyl]-5-oxothiomorpholine-3-carboxamide

C14H22N4O3S — CID 74243112

IUPACN-(2-hydroxyethyl)-6,6-dimethyl-N-[(1-methylimidazol-2-yl)methyl]-5-oxothiomorpholine-3-carboxamide
SMILESCn1ccnc1CN(CCO)C(=O)C1CSC(C)(C)C(=O)N1
InChIInChI=1S/C14H22N4O3S/c1-14(2)13(21)16-10(9-22-14)12(20)18(6-7-19)8-11-15-4-5-17(11)3/h4-5,10,19H,6-9H2,1-3H3,(H,16,21)
InChIKeyMORPQDAKMCFEHF-UHFFFAOYSA-N
MW326.42 g/mol
LogP-0.25
Rot. Bonds5

About N-(2-hydroxyethyl)-6,6-dimethyl-N-[(1-methylimidazol-2-yl)methyl]-5-oxothiomorpholine-3-carboxamide

N-(2-hydroxyethyl)-6,6-dimethyl-N-[(1-methylimidazol-2-yl)methyl]-5-oxothiomorpholine-3-carboxamide (PubChem CID 74243112) has the molecular formula C14H22N4O3S and a molecular weight of 326.42 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-6,6-dimethyl-N-[(1-methylimidazol-2-yl)methyl]-5-oxothiomorpholine-3-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-6,6-dimethyl-N-[(1-methylimidazol-2-yl)methyl]-5-oxothiomorpholine-3-carboxamide
PubChem CID74243112
Molecular FormulaC14H22N4O3S
Molecular Weight326.42 g/mol
Exact Mass326.14
IUPAC NameN-(2-hydroxyethyl)-6,6-dimethyl-N-[(1-methylimidazol-2-yl)methyl]-5-oxothiomorpholine-3-carboxamide
SMILESCn1ccnc1CN(CCO)C(=O)C1CSC(C)(C)C(=O)N1
InChIInChI=1S/C14H22N4O3S/c1-14(2)13(21)16-10(9-22-14)12(20)18(6-7-19)8-11-15-4-5-17(11)3/h4-5,10,19H,6-9H2,1-3H3,(H,16,21)
InChIKeyMORPQDAKMCFEHF-UHFFFAOYSA-N
XLogP-0.25
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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N-(2-hydroxyethyl)-N-[(1-methylimidazol-2-yl)methyl]-2-pyridin-4-ylsulfanylacetamide
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(2S)-2-(dimethylamino)-2-(4-fluorophenyl)-N-(2-hydroxyethyl)-N-[(1-methylimidazol-2-yl)methyl]acetamide
CID 97204748
N-(2-hydroxyethyl)-N-[(1-methylimidazol-2-yl)methyl]-4-(1H-pyrazol-5-yl)benzamide
CID 74239085
2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[(1-methylimidazol-2-yl)methyl]-N-propylacetamide
CID 72843385
2-(5-acetylthiophen-3-yl)-N-(2-hydroxyethyl)-N-[(1-methylimidazol-2-yl)methyl]acetamide
CID 131917412
N-methyl-N-[(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide
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N-(2-hydroxyethyl)-N-[(1-methylimidazol-2-yl)methyl]-4-(piperidin-1-ylmethyl)benzamide
CID 74234797
1-(2-hydroxyethyl)-1-[(1-methylimidazol-2-yl)methyl]-3-[(1R)-1-(4-propan-2-ylphenyl)ethyl]urea
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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-6,6-dimethyl-N-[(1-methylimidazol-2-yl)methyl]-5-oxothiomorpholine-3-carboxamide?
The IUPAC name of N-(2-hydroxyethyl)-6,6-dimethyl-N-[(1-methylimidazol-2-yl)methyl]-5-oxothiomorpholine-3-carboxamide (CID 74243112) is N-(2-hydroxyethyl)-6,6-dimethyl-N-[(1-methylimidazol-2-yl)methyl]-5-oxothiomorpholine-3-carboxamide.
What is the SMILES notation for N-(2-hydroxyethyl)-6,6-dimethyl-N-[(1-methylimidazol-2-yl)methyl]-5-oxothiomorpholine-3-carboxamide?
The canonical SMILES for N-(2-hydroxyethyl)-6,6-dimethyl-N-[(1-methylimidazol-2-yl)methyl]-5-oxothiomorpholine-3-carboxamide is Cn1ccnc1CN(CCO)C(=O)C1CSC(C)(C)C(=O)N1.
What is the InChIKey of N-(2-hydroxyethyl)-6,6-dimethyl-N-[(1-methylimidazol-2-yl)methyl]-5-oxothiomorpholine-3-carboxamide?
The InChIKey is MORPQDAKMCFEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3S/c1-14(2)13(21)16-10(9-22-14)12(20)18(6-7-19)8-11-15-4-5-17(11)3/h4-5,10,19H,6-9H2,1-3H3,(H,16,21).
What are the key properties of N-(2-hydroxyethyl)-6,6-dimethyl-N-[(1-methylimidazol-2-yl)methyl]-5-oxothiomorpholine-3-carboxamide?
N-(2-hydroxyethyl)-6,6-dimethyl-N-[(1-methylimidazol-2-yl)methyl]-5-oxothiomorpholine-3-carboxamide has a molecular weight of 326.42 g/mol, XLogP of -0.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-6,6-dimethyl-N-[(1-methylimidazol-2-yl)methyl]-5-oxothiomorpholine-3-carboxamide is sourced from PubChem (CID 74243112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).