3-[(2S)-4-[[2-(dimethylamino)-3-pyridinyl]methyl]morpholin-2-yl]-1-benzothiophene-2-carboxamide

C21H24N4O2S — CID 92619412

IUPAC3-[(2S)-4-[[2-(dimethylamino)-3-pyridinyl]methyl]morpholin-2-yl]-1-benzothiophene-2-carboxamide
SMILESCN(C)c1ncccc1CN1CCO[C@@H](c2c(C(N)=O)sc3ccccc23)C1
InChIInChI=1S/C21H24N4O2S/c1-24(2)21-14(6-5-9-23-21)12-25-10-11-27-16(13-25)18-15-7-3-4-8-17(15)28-19(18)20(22)26/h3-9,16H,10-13H2,1-2H3,(H2,22,26)/t16-/m1/s1
InChIKeyKPZBRIFTOZAKGO-MRXNPFEDSA-N
MW396.52 g/mol
LogP3.03
Rot. Bonds5

About 3-[(2S)-4-[[2-(dimethylamino)-3-pyridinyl]methyl]morpholin-2-yl]-1-benzothiophene-2-carboxamide

3-[(2S)-4-[[2-(dimethylamino)-3-pyridinyl]methyl]morpholin-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 92619412) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is 3-[(2S)-4-[[2-(dimethylamino)-3-pyridinyl]methyl]morpholin-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-[(2S)-4-[[2-(dimethylamino)-3-pyridinyl]methyl]morpholin-2-yl]-1-benzothiophene-2-carboxamide
PubChem CID92619412
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name3-[(2S)-4-[[2-(dimethylamino)-3-pyridinyl]methyl]morpholin-2-yl]-1-benzothiophene-2-carboxamide
SMILESCN(C)c1ncccc1CN1CCO[C@@H](c2c(C(N)=O)sc3ccccc23)C1
InChIInChI=1S/C21H24N4O2S/c1-24(2)21-14(6-5-9-23-21)12-25-10-11-27-16(13-25)18-15-7-3-4-8-17(15)28-19(18)20(22)26/h3-9,16H,10-13H2,1-2H3,(H2,22,26)/t16-/m1/s1
InChIKeyKPZBRIFTOZAKGO-MRXNPFEDSA-N
XLogP3.03
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2R)-4-[(2-methylpyrazol-3-yl)methyl]morpholin-2-yl]-1-benzothiophene-2-carboxamide
CID 92618919
3-[(2R)-4-(quinolin-6-ylmethyl)morpholin-2-yl]-1-benzothiophene-2-carboxamide
CID 95830336
N-methyl-3-[4-(quinolin-4-ylmethyl)morpholin-2-yl]-1-benzothiophene-2-carboxamide
CID 110259853
N-propan-2-yl-3-[(2S)-4-(quinolin-4-ylmethyl)morpholin-2-yl]-1-benzothiophene-2-carboxamide
CID 92618961
3-[4-(quinolin-2-ylmethyl)morpholin-2-yl]thieno[2,3-b]pyridine-2-carboxamide
CID 110269842
N-(2-hydroxyethyl)-3-[(2R)-4-(quinolin-4-ylmethyl)morpholin-2-yl]-1-benzothiophene-2-carboxamide
CID 92618962
N-methyl-3-[4-(quinolin-6-ylmethyl)morpholin-2-yl]-1-benzothiophene-2-carboxamide
CID 110259852
3-[4-[(1,3-dimethylpyrazol-4-yl)methyl]morpholin-2-yl]-N-(2-hydroxyethyl)-N-methyl-1-benzothiophene-2-carboxamide
CID 110251304
[3-[4-[(1,3-dimethylpyrazol-4-yl)methyl]morpholin-2-yl]-1-benzothiophen-2-yl]-morpholin-4-ylmethanone
CID 110251305
3-[4-[(7-ethyl-1-methylindol-3-yl)methyl]morpholin-2-yl]-N-methyl-1-benzothiophene-2-carboxamide
CID 110089958
3-[(2R)-4-(quinolin-6-ylmethyl)morpholin-2-yl]thieno[2,3-b]pyridine-2-carboxamide
CID 95830356
N-methyl-3-[(2S)-4-[(1-methylindol-3-yl)methyl]morpholin-2-yl]-1-benzothiophene-2-carboxamide
CID 95830331

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-4-[[2-(dimethylamino)-3-pyridinyl]methyl]morpholin-2-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-[(2S)-4-[[2-(dimethylamino)-3-pyridinyl]methyl]morpholin-2-yl]-1-benzothiophene-2-carboxamide (CID 92619412) is 3-[(2S)-4-[[2-(dimethylamino)-3-pyridinyl]methyl]morpholin-2-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-[(2S)-4-[[2-(dimethylamino)-3-pyridinyl]methyl]morpholin-2-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-[(2S)-4-[[2-(dimethylamino)-3-pyridinyl]methyl]morpholin-2-yl]-1-benzothiophene-2-carboxamide is CN(C)c1ncccc1CN1CCO[C@@H](c2c(C(N)=O)sc3ccccc23)C1.
What is the InChIKey of 3-[(2S)-4-[[2-(dimethylamino)-3-pyridinyl]methyl]morpholin-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is KPZBRIFTOZAKGO-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-24(2)21-14(6-5-9-23-21)12-25-10-11-27-16(13-25)18-15-7-3-4-8-17(15)28-19(18)20(22)26/h3-9,16H,10-13H2,1-2H3,(H2,22,26)/t16-/m1/s1.
What are the key properties of 3-[(2S)-4-[[2-(dimethylamino)-3-pyridinyl]methyl]morpholin-2-yl]-1-benzothiophene-2-carboxamide?
3-[(2S)-4-[[2-(dimethylamino)-3-pyridinyl]methyl]morpholin-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 396.52 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-4-[[2-(dimethylamino)-3-pyridinyl]methyl]morpholin-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 92619412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).