3-[(3S)-1-[2-(cyclohexylamino)-2-oxoethyl]pyrrolidin-3-yl]-N-methyl-1-benzothiophene-2-carboxamide

C22H29N3O2S — CID 95812719

IUPAC3-[(3S)-1-[2-(cyclohexylamino)-2-oxoethyl]pyrrolidin-3-yl]-N-methyl-1-benzothiophene-2-carboxamide
SMILESCNC(=O)c1sc2ccccc2c1[C@@H]1CCN(CC(=O)NC2CCCCC2)C1
InChIInChI=1S/C22H29N3O2S/c1-23-22(27)21-20(17-9-5-6-10-18(17)28-21)15-11-12-25(13-15)14-19(26)24-16-7-3-2-4-8-16/h5-6,9-10,15-16H,2-4,7-8,11-14H2,1H3,(H,23,27)(H,24,26)/t15-/m1/s1
InChIKeyKEHIRRKYUHDVGR-OAHLLOKOSA-N
MW399.56 g/mol
LogP3.50
Rot. Bonds5

About 3-[(3S)-1-[2-(cyclohexylamino)-2-oxoethyl]pyrrolidin-3-yl]-N-methyl-1-benzothiophene-2-carboxamide

3-[(3S)-1-[2-(cyclohexylamino)-2-oxoethyl]pyrrolidin-3-yl]-N-methyl-1-benzothiophene-2-carboxamide (PubChem CID 95812719) has the molecular formula C22H29N3O2S and a molecular weight of 399.56 g/mol. Its IUPAC name is 3-[(3S)-1-[2-(cyclohexylamino)-2-oxoethyl]pyrrolidin-3-yl]-N-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-[(3S)-1-[2-(cyclohexylamino)-2-oxoethyl]pyrrolidin-3-yl]-N-methyl-1-benzothiophene-2-carboxamide
PubChem CID95812719
Molecular FormulaC22H29N3O2S
Molecular Weight399.56 g/mol
Exact Mass399.20
IUPAC Name3-[(3S)-1-[2-(cyclohexylamino)-2-oxoethyl]pyrrolidin-3-yl]-N-methyl-1-benzothiophene-2-carboxamide
SMILESCNC(=O)c1sc2ccccc2c1[C@@H]1CCN(CC(=O)NC2CCCCC2)C1
InChIInChI=1S/C22H29N3O2S/c1-23-22(27)21-20(17-9-5-6-10-18(17)28-21)15-11-12-25(13-15)14-19(26)24-16-7-3-2-4-8-16/h5-6,9-10,15-16H,2-4,7-8,11-14H2,1H3,(H,23,27)(H,24,26)/t15-/m1/s1
InChIKeyKEHIRRKYUHDVGR-OAHLLOKOSA-N
XLogP3.50
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3R)-1-[2-(4-fluoroanilino)-2-oxoethyl]pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 95812672
3-[1-[(2-ethyl-1-methylindol-3-yl)methyl]pyrrolidin-3-yl]-N-methyl-1-benzothiophene-2-carboxamide
CID 110089954
N-methyl-3-[1-(1-methylindole-3-carbonyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 110255948
3-[1-[2-(4-fluoroanilino)-2-oxoethyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 110251115
N-methyl-3-[(3R)-1-[2-[2-(2-oxopyrrolidin-1-yl)ethoxy]acetyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 95812520
N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-(1-methylpyrrolidin-3-yl)-1-benzothiophene-2-carboxamide
CID 110251356
N-cyclohexyl-2-(4-pyridin-2-ylpiperidin-1-yl)acetamide
CID 68873162
2-(3-anilinopyrrolidin-1-yl)-N-cyclooctylacetamide
CID 102555895
N-(2-hydroxyethyl)-3-[(3R)-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 95812587
N-propan-2-yl-3-[(3R)-1-(4-pyrrolidin-1-ylbutanoyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 95812566
3-[(2S)-4-[(1-cyclohexylpyrazol-4-yl)methyl]morpholin-2-yl]-N-methyl-1-benzothiophene-2-carboxamide
CID 92619405
3-[1-(2-cyclopentylacetyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide
CID 110251137

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-[2-(cyclohexylamino)-2-oxoethyl]pyrrolidin-3-yl]-N-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-[(3S)-1-[2-(cyclohexylamino)-2-oxoethyl]pyrrolidin-3-yl]-N-methyl-1-benzothiophene-2-carboxamide (CID 95812719) is 3-[(3S)-1-[2-(cyclohexylamino)-2-oxoethyl]pyrrolidin-3-yl]-N-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-[(3S)-1-[2-(cyclohexylamino)-2-oxoethyl]pyrrolidin-3-yl]-N-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-[(3S)-1-[2-(cyclohexylamino)-2-oxoethyl]pyrrolidin-3-yl]-N-methyl-1-benzothiophene-2-carboxamide is CNC(=O)c1sc2ccccc2c1[C@@H]1CCN(CC(=O)NC2CCCCC2)C1.
What is the InChIKey of 3-[(3S)-1-[2-(cyclohexylamino)-2-oxoethyl]pyrrolidin-3-yl]-N-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is KEHIRRKYUHDVGR-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H29N3O2S/c1-23-22(27)21-20(17-9-5-6-10-18(17)28-21)15-11-12-25(13-15)14-19(26)24-16-7-3-2-4-8-16/h5-6,9-10,15-16H,2-4,7-8,11-14H2,1H3,(H,23,27)(H,24,26)/t15-/m1/s1.
What are the key properties of 3-[(3S)-1-[2-(cyclohexylamino)-2-oxoethyl]pyrrolidin-3-yl]-N-methyl-1-benzothiophene-2-carboxamide?
3-[(3S)-1-[2-(cyclohexylamino)-2-oxoethyl]pyrrolidin-3-yl]-N-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 399.56 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-[2-(cyclohexylamino)-2-oxoethyl]pyrrolidin-3-yl]-N-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 95812719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).