2-[2-[(3,5-dimethylpyrazol-1-yl)methyl]morpholin-4-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide

C21H30N4O2S — CID 86895544

IUPAC2-[2-[(3,5-dimethylpyrazol-1-yl)methyl]morpholin-4-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
SMILESCc1ccc(SCCNC(=O)CN2CCOC(Cn3nc(C)cc3C)C2)cc1
InChIInChI=1S/C21H30N4O2S/c1-16-4-6-20(7-5-16)28-11-8-22-21(26)15-24-9-10-27-19(13-24)14-25-18(3)12-17(2)23-25/h4-7,12,19H,8-11,13-15H2,1-3H3,(H,22,26)
InChIKeySYNPECBMGDCMIX-UHFFFAOYSA-N
MW402.56 g/mol
LogP2.42
Rot. Bonds8

About 2-[2-[(3,5-dimethylpyrazol-1-yl)methyl]morpholin-4-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide

2-[2-[(3,5-dimethylpyrazol-1-yl)methyl]morpholin-4-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide (PubChem CID 86895544) has the molecular formula C21H30N4O2S and a molecular weight of 402.56 g/mol. Its IUPAC name is 2-[2-[(3,5-dimethylpyrazol-1-yl)methyl]morpholin-4-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide.

Molecular Properties

Compound Name2-[2-[(3,5-dimethylpyrazol-1-yl)methyl]morpholin-4-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
PubChem CID86895544
Molecular FormulaC21H30N4O2S
Molecular Weight402.56 g/mol
Exact Mass402.21
IUPAC Name2-[2-[(3,5-dimethylpyrazol-1-yl)methyl]morpholin-4-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
SMILESCc1ccc(SCCNC(=O)CN2CCOC(Cn3nc(C)cc3C)C2)cc1
InChIInChI=1S/C21H30N4O2S/c1-16-4-6-20(7-5-16)28-11-8-22-21(26)15-24-9-10-27-19(13-24)14-25-18(3)12-17(2)23-25/h4-7,12,19H,8-11,13-15H2,1-3H3,(H,22,26)
InChIKeySYNPECBMGDCMIX-UHFFFAOYSA-N
XLogP2.42
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(azetidin-1-yl)-2-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]morpholin-4-yl]ethanone
CID 95274182
2-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]morpholin-4-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 95299136
2-[3-(methylamino)piperidin-1-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide;hydrochloride
CID 119919434
N-(2-cyanopropan-2-yl)-2-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]morpholin-4-yl]-N-methylacetamide
CID 95277235
3-[[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]morpholin-4-yl]methyl]benzamide
CID 95274181
2-[2-[(3,5-dimethylpyrazol-1-yl)methyl]morpholin-4-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 86895534
1-[2-[(3,5-dimethylpyrazol-1-yl)methyl]morpholin-4-yl]-2-(methylamino)ethanone;hydrochloride
CID 120704456
4-[2-[(3,5-dimethylpyrazol-1-yl)methyl]morpholin-4-yl]pyridine-3-carboxamide
CID 133443391
(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]-4-[(1-methylimidazol-2-yl)methyl]morpholine
CID 95274014
(2R)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[(3,5-dimethylpyrazol-1-yl)methyl]morpholine
CID 95304496
(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]-4-(pyridin-3-ylmethyl)morpholine
CID 95274004
N-[2-(4-methylphenyl)sulfanylethyl]-2-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]acetamide
CID 86889648

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3,5-dimethylpyrazol-1-yl)methyl]morpholin-4-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
The IUPAC name of 2-[2-[(3,5-dimethylpyrazol-1-yl)methyl]morpholin-4-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide (CID 86895544) is 2-[2-[(3,5-dimethylpyrazol-1-yl)methyl]morpholin-4-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide.
What is the SMILES notation for 2-[2-[(3,5-dimethylpyrazol-1-yl)methyl]morpholin-4-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
The canonical SMILES for 2-[2-[(3,5-dimethylpyrazol-1-yl)methyl]morpholin-4-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide is Cc1ccc(SCCNC(=O)CN2CCOC(Cn3nc(C)cc3C)C2)cc1.
What is the InChIKey of 2-[2-[(3,5-dimethylpyrazol-1-yl)methyl]morpholin-4-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
The InChIKey is SYNPECBMGDCMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2S/c1-16-4-6-20(7-5-16)28-11-8-22-21(26)15-24-9-10-27-19(13-24)14-25-18(3)12-17(2)23-25/h4-7,12,19H,8-11,13-15H2,1-3H3,(H,22,26).
What are the key properties of 2-[2-[(3,5-dimethylpyrazol-1-yl)methyl]morpholin-4-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
2-[2-[(3,5-dimethylpyrazol-1-yl)methyl]morpholin-4-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide has a molecular weight of 402.56 g/mol, XLogP of 2.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3,5-dimethylpyrazol-1-yl)methyl]morpholin-4-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide is sourced from PubChem (CID 86895544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).