4-fluoro-N-[[(2S,3S)-4-methyl-3-(1-methylpyrazol-4-yl)morpholin-2-yl]methyl]-3-(methylsulfanylmethyl)benzamide

C19H25FN4O2S — CID 136584058

IUPAC4-fluoro-N-[[(2S,3S)-4-methyl-3-(1-methylpyrazol-4-yl)morpholin-2-yl]methyl]-3-(methylsulfanylmethyl)benzamide
SMILESCSCc1cc(C(=O)NC[C@@H]2OCCN(C)[C@H]2c2cnn(C)c2)ccc1F
InChIInChI=1S/C19H25FN4O2S/c1-23-6-7-26-17(18(23)15-9-22-24(2)11-15)10-21-19(25)13-4-5-16(20)14(8-13)12-27-3/h4-5,8-9,11,17-18H,6-7,10,12H2,1-3H3,(H,21,25)/t17-,18-/m0/s1
InChIKeyBNDWNVORYCUKHT-ROUUACIJSA-N
MW392.50 g/mol
LogP2.22
Rot. Bonds6

About 4-fluoro-N-[[(2S,3S)-4-methyl-3-(1-methylpyrazol-4-yl)morpholin-2-yl]methyl]-3-(methylsulfanylmethyl)benzamide

4-fluoro-N-[[(2S,3S)-4-methyl-3-(1-methylpyrazol-4-yl)morpholin-2-yl]methyl]-3-(methylsulfanylmethyl)benzamide (PubChem CID 136584058) has the molecular formula C19H25FN4O2S and a molecular weight of 392.50 g/mol. Its IUPAC name is 4-fluoro-N-[[(2S,3S)-4-methyl-3-(1-methylpyrazol-4-yl)morpholin-2-yl]methyl]-3-(methylsulfanylmethyl)benzamide.

Molecular Properties

Compound Name4-fluoro-N-[[(2S,3S)-4-methyl-3-(1-methylpyrazol-4-yl)morpholin-2-yl]methyl]-3-(methylsulfanylmethyl)benzamide
PubChem CID136584058
Molecular FormulaC19H25FN4O2S
Molecular Weight392.50 g/mol
Exact Mass392.17
IUPAC Name4-fluoro-N-[[(2S,3S)-4-methyl-3-(1-methylpyrazol-4-yl)morpholin-2-yl]methyl]-3-(methylsulfanylmethyl)benzamide
SMILESCSCc1cc(C(=O)NC[C@@H]2OCCN(C)[C@H]2c2cnn(C)c2)ccc1F
InChIInChI=1S/C19H25FN4O2S/c1-23-6-7-26-17(18(23)15-9-22-24(2)11-15)10-21-19(25)13-4-5-16(20)14(8-13)12-27-3/h4-5,8-9,11,17-18H,6-7,10,12H2,1-3H3,(H,21,25)/t17-,18-/m0/s1
InChIKeyBNDWNVORYCUKHT-ROUUACIJSA-N
XLogP2.22
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-ethyl-1-methyl-N-[[(2S,3S)-4-methyl-3-(1-methylpyrazol-4-yl)morpholin-2-yl]methyl]pyrazole-5-carboxamide
CID 136584967
N-methyl-1-[(2S,3S)-4-methyl-3-(1-methylpyrazol-4-yl)morpholin-2-yl]methanamine
CID 122164329
5-methyl-N-[[(2R,3R)-4-methyl-3-(1-methylpyrazol-4-yl)morpholin-2-yl]methyl]-2-[methyl(propan-2-yl)amino]benzamide
CID 164635739
N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-1-methylpyrazole-4-carboxamide
CID 71972398
N-[[3-(3-chloro-4-fluorophenyl)-4-methylmorpholin-2-yl]methyl]cyclopropanamine
CID 81160749
(1S,5S)-4,6,6-trimethyl-N-[[(2S,3S)-4-methyl-3-(1-methylpyrazol-4-yl)morpholin-2-yl]methyl]bicyclo[3.1.1]hept-3-en-2-amine
CID 167992870
N-[[3-(1-ethylpyrazol-4-yl)-4-methylmorpholin-2-yl]methyl]cyclopropanamine
CID 103570741
4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-3-sulfanylbenzamide
CID 107027465
6-methoxy-N-[[(2S,3S)-4-methyl-3-(3-methylimidazol-4-yl)morpholin-2-yl]methyl]pyridine-3-carboxamide
CID 154801391
4-fluoro-N-[(4-methylmorpholin-2-yl)methyl]-3-sulfanylbenzamide
CID 107031927
4-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-3-(methylsulfanylmethyl)benzamide
CID 110001013
2-(3-chloro-5-fluorophenyl)-1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]ethanone
CID 155503606

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[(2S,3S)-4-methyl-3-(1-methylpyrazol-4-yl)morpholin-2-yl]methyl]-3-(methylsulfanylmethyl)benzamide?
The IUPAC name of 4-fluoro-N-[[(2S,3S)-4-methyl-3-(1-methylpyrazol-4-yl)morpholin-2-yl]methyl]-3-(methylsulfanylmethyl)benzamide (CID 136584058) is 4-fluoro-N-[[(2S,3S)-4-methyl-3-(1-methylpyrazol-4-yl)morpholin-2-yl]methyl]-3-(methylsulfanylmethyl)benzamide.
What is the SMILES notation for 4-fluoro-N-[[(2S,3S)-4-methyl-3-(1-methylpyrazol-4-yl)morpholin-2-yl]methyl]-3-(methylsulfanylmethyl)benzamide?
The canonical SMILES for 4-fluoro-N-[[(2S,3S)-4-methyl-3-(1-methylpyrazol-4-yl)morpholin-2-yl]methyl]-3-(methylsulfanylmethyl)benzamide is CSCc1cc(C(=O)NC[C@@H]2OCCN(C)[C@H]2c2cnn(C)c2)ccc1F.
What is the InChIKey of 4-fluoro-N-[[(2S,3S)-4-methyl-3-(1-methylpyrazol-4-yl)morpholin-2-yl]methyl]-3-(methylsulfanylmethyl)benzamide?
The InChIKey is BNDWNVORYCUKHT-ROUUACIJSA-N. The full InChI is InChI=1S/C19H25FN4O2S/c1-23-6-7-26-17(18(23)15-9-22-24(2)11-15)10-21-19(25)13-4-5-16(20)14(8-13)12-27-3/h4-5,8-9,11,17-18H,6-7,10,12H2,1-3H3,(H,21,25)/t17-,18-/m0/s1.
What are the key properties of 4-fluoro-N-[[(2S,3S)-4-methyl-3-(1-methylpyrazol-4-yl)morpholin-2-yl]methyl]-3-(methylsulfanylmethyl)benzamide?
4-fluoro-N-[[(2S,3S)-4-methyl-3-(1-methylpyrazol-4-yl)morpholin-2-yl]methyl]-3-(methylsulfanylmethyl)benzamide has a molecular weight of 392.50 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[(2S,3S)-4-methyl-3-(1-methylpyrazol-4-yl)morpholin-2-yl]methyl]-3-(methylsulfanylmethyl)benzamide is sourced from PubChem (CID 136584058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).