(3S)-N-[(1R)-1-(3-hydroxyphenyl)ethyl]-3-(1-methylpyrazol-4-yl)thiomorpholine-4-carboxamide

C17H22N4O2S — CID 124620914

IUPAC(3S)-N-[(1R)-1-(3-hydroxyphenyl)ethyl]-3-(1-methylpyrazol-4-yl)thiomorpholine-4-carboxamide
SMILESC[C@@H](NC(=O)N1CCSC[C@@H]1c1cnn(C)c1)c1cccc(O)c1
InChIInChI=1S/C17H22N4O2S/c1-12(13-4-3-5-15(22)8-13)19-17(23)21-6-7-24-11-16(21)14-9-18-20(2)10-14/h3-5,8-10,12,16,22H,6-7,11H2,1-2H3,(H,19,23)/t12-,16-/m1/s1
InChIKeyHMCQMLXYJZPCTJ-MLGOLLRUSA-N
MW346.46 g/mol
LogP2.69
Rot. Bonds3

About (3S)-N-[(1R)-1-(3-hydroxyphenyl)ethyl]-3-(1-methylpyrazol-4-yl)thiomorpholine-4-carboxamide

(3S)-N-[(1R)-1-(3-hydroxyphenyl)ethyl]-3-(1-methylpyrazol-4-yl)thiomorpholine-4-carboxamide (PubChem CID 124620914) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is (3S)-N-[(1R)-1-(3-hydroxyphenyl)ethyl]-3-(1-methylpyrazol-4-yl)thiomorpholine-4-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1R)-1-(3-hydroxyphenyl)ethyl]-3-(1-methylpyrazol-4-yl)thiomorpholine-4-carboxamide
PubChem CID124620914
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name(3S)-N-[(1R)-1-(3-hydroxyphenyl)ethyl]-3-(1-methylpyrazol-4-yl)thiomorpholine-4-carboxamide
SMILESC[C@@H](NC(=O)N1CCSC[C@@H]1c1cnn(C)c1)c1cccc(O)c1
InChIInChI=1S/C17H22N4O2S/c1-12(13-4-3-5-15(22)8-13)19-17(23)21-6-7-24-11-16(21)14-9-18-20(2)10-14/h3-5,8-10,12,16,22H,6-7,11H2,1-2H3,(H,19,23)/t12-,16-/m1/s1
InChIKeyHMCQMLXYJZPCTJ-MLGOLLRUSA-N
XLogP2.69
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[3-(1-methylpyrazol-4-yl)thiomorpholine-4-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122024203
[(3S)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]-(2-methylsulfanylphenyl)methanone
CID 124623910
(5S)-5-methyl-N-[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]-1,4-thiazepane-4-carboxamide
CID 99827842
3-[3-[3-(1-methylpyrazol-4-yl)thiomorpholine-4-carbonyl]pyrazol-1-yl]benzonitrile
CID 146126842
[(1S)-1-(3-hydroxyphenyl)ethyl]urea
CID 130686101
1-[(3S)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]-2-[(2S)-oxolan-2-yl]ethanone
CID 99835066
(3R,4S)-N-[1-(3-bromophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120923232
2-[(2S)-1,4-dithian-2-yl]-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]acetamide
CID 97239921
2-(furan-2-yl)-N-[1-(1-methylpyrazol-4-yl)ethyl]azepane-1-carboxamide
CID 71868116
(1-cyclopentyl-5-methylpyrazol-4-yl)-[3-(1-methylpyrazol-4-yl)-1,4-thiazepan-4-yl]methanone
CID 155954781
N-(ethylcarbamoyl)-2-[(3R)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]acetamide
CID 124622797
(3R,4S)-N-[1-(3-acetamidophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120922462

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1R)-1-(3-hydroxyphenyl)ethyl]-3-(1-methylpyrazol-4-yl)thiomorpholine-4-carboxamide?
The IUPAC name of (3S)-N-[(1R)-1-(3-hydroxyphenyl)ethyl]-3-(1-methylpyrazol-4-yl)thiomorpholine-4-carboxamide (CID 124620914) is (3S)-N-[(1R)-1-(3-hydroxyphenyl)ethyl]-3-(1-methylpyrazol-4-yl)thiomorpholine-4-carboxamide.
What is the SMILES notation for (3S)-N-[(1R)-1-(3-hydroxyphenyl)ethyl]-3-(1-methylpyrazol-4-yl)thiomorpholine-4-carboxamide?
The canonical SMILES for (3S)-N-[(1R)-1-(3-hydroxyphenyl)ethyl]-3-(1-methylpyrazol-4-yl)thiomorpholine-4-carboxamide is C[C@@H](NC(=O)N1CCSC[C@@H]1c1cnn(C)c1)c1cccc(O)c1.
What is the InChIKey of (3S)-N-[(1R)-1-(3-hydroxyphenyl)ethyl]-3-(1-methylpyrazol-4-yl)thiomorpholine-4-carboxamide?
The InChIKey is HMCQMLXYJZPCTJ-MLGOLLRUSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-12(13-4-3-5-15(22)8-13)19-17(23)21-6-7-24-11-16(21)14-9-18-20(2)10-14/h3-5,8-10,12,16,22H,6-7,11H2,1-2H3,(H,19,23)/t12-,16-/m1/s1.
What are the key properties of (3S)-N-[(1R)-1-(3-hydroxyphenyl)ethyl]-3-(1-methylpyrazol-4-yl)thiomorpholine-4-carboxamide?
(3S)-N-[(1R)-1-(3-hydroxyphenyl)ethyl]-3-(1-methylpyrazol-4-yl)thiomorpholine-4-carboxamide has a molecular weight of 346.46 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1R)-1-(3-hydroxyphenyl)ethyl]-3-(1-methylpyrazol-4-yl)thiomorpholine-4-carboxamide is sourced from PubChem (CID 124620914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).