1-benzothiophen-2-yl-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]methanone

C20H24N4O2S — CID 155501916

IUPAC1-benzothiophen-2-yl-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]methanone
SMILESCN(C)C[C@@H]1OCCN(C(=O)c2cc3ccccc3s2)[C@H]1c1cnn(C)c1
InChIInChI=1S/C20H24N4O2S/c1-22(2)13-16-19(15-11-21-23(3)12-15)24(8-9-26-16)20(25)18-10-14-6-4-5-7-17(14)27-18/h4-7,10-12,16,19H,8-9,13H2,1-3H3/t16-,19-/m0/s1
InChIKeyZAZRDWIYBTXGOU-LPHOPBHVSA-N
MW384.51 g/mol
LogP2.78
Rot. Bonds4

About 1-benzothiophen-2-yl-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]methanone

1-benzothiophen-2-yl-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]methanone (PubChem CID 155501916) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is 1-benzothiophen-2-yl-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]methanone.

Molecular Properties

Compound Name1-benzothiophen-2-yl-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]methanone
PubChem CID155501916
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC Name1-benzothiophen-2-yl-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]methanone
SMILESCN(C)C[C@@H]1OCCN(C(=O)c2cc3ccccc3s2)[C@H]1c1cnn(C)c1
InChIInChI=1S/C20H24N4O2S/c1-22(2)13-16-19(15-11-21-23(3)12-15)24(8-9-26-16)20(25)18-10-14-6-4-5-7-17(14)27-18/h4-7,10-12,16,19H,8-9,13H2,1-3H3/t16-,19-/m0/s1
InChIKeyZAZRDWIYBTXGOU-LPHOPBHVSA-N
XLogP2.78
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-(4-hydroxy-2-methylphenyl)methanone
CID 155504668
2-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholine-4-carbonyl]chromen-4-one
CID 155508575
[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-(8-fluoroquinolin-2-yl)methanone
CID 155504675
(2-chloro-5-methylphenyl)-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]methanone
CID 155508291
(2-amino-1,3-thiazol-5-yl)-[(2S,3S)-2-[(dimethylamino)methyl]-3-phenylmorpholin-4-yl]methanone
CID 155495074
1,3-dihydro-2-benzofuran-4-yl-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]methanone
CID 157015556
[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-(8-methylimidazo[1,2-a]pyridin-2-yl)methanone
CID 155494473
[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-(2,4,5-trimethylpyrazol-3-yl)methanone
CID 155495084
1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-(1-methylindol-3-yl)ethanone
CID 155496329
2-(3-chloro-5-fluorophenyl)-1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]ethanone
CID 155503606
1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-(4-hydroxyphenyl)ethanone
CID 155499685
(4-chloro-5-methyl-1H-pyrazol-3-yl)-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]methanone
CID 155503654

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-2-yl-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]methanone?
The IUPAC name of 1-benzothiophen-2-yl-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]methanone (CID 155501916) is 1-benzothiophen-2-yl-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]methanone.
What is the SMILES notation for 1-benzothiophen-2-yl-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]methanone?
The canonical SMILES for 1-benzothiophen-2-yl-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]methanone is CN(C)C[C@@H]1OCCN(C(=O)c2cc3ccccc3s2)[C@H]1c1cnn(C)c1.
What is the InChIKey of 1-benzothiophen-2-yl-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]methanone?
The InChIKey is ZAZRDWIYBTXGOU-LPHOPBHVSA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-22(2)13-16-19(15-11-21-23(3)12-15)24(8-9-26-16)20(25)18-10-14-6-4-5-7-17(14)27-18/h4-7,10-12,16,19H,8-9,13H2,1-3H3/t16-,19-/m0/s1.
What are the key properties of 1-benzothiophen-2-yl-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]methanone?
1-benzothiophen-2-yl-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]methanone has a molecular weight of 384.51 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-2-yl-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]methanone is sourced from PubChem (CID 155501916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).