(3S)-N-ethyl-1-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)acetyl]piperidine-3-carboxamide

C19H27N3O3S — CID 97028869

IUPAC(3S)-N-ethyl-1-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)acetyl]piperidine-3-carboxamide
SMILESCCNC(=O)[C@H]1CCCN(C(=O)CNC(=O)c2cc3c(s2)CCCC3)C1
InChIInChI=1S/C19H27N3O3S/c1-2-20-18(24)14-7-5-9-22(12-14)17(23)11-21-19(25)16-10-13-6-3-4-8-15(13)26-16/h10,14H,2-9,11-12H2,1H3,(H,20,24)(H,21,25)/t14-/m0/s1
InChIKeyZCNOLIHLKCVSIR-AWEZNQCLSA-N
MW377.51 g/mol
LogP1.73
Rot. Bonds5

About (3S)-N-ethyl-1-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)acetyl]piperidine-3-carboxamide

(3S)-N-ethyl-1-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)acetyl]piperidine-3-carboxamide (PubChem CID 97028869) has the molecular formula C19H27N3O3S and a molecular weight of 377.51 g/mol. Its IUPAC name is (3S)-N-ethyl-1-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)acetyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-ethyl-1-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)acetyl]piperidine-3-carboxamide
PubChem CID97028869
Molecular FormulaC19H27N3O3S
Molecular Weight377.51 g/mol
Exact Mass377.18
IUPAC Name(3S)-N-ethyl-1-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)acetyl]piperidine-3-carboxamide
SMILESCCNC(=O)[C@H]1CCCN(C(=O)CNC(=O)c2cc3c(s2)CCCC3)C1
InChIInChI=1S/C19H27N3O3S/c1-2-20-18(24)14-7-5-9-22(12-14)17(23)11-21-19(25)16-10-13-6-3-4-8-15(13)26-16/h10,14H,2-9,11-12H2,1H3,(H,20,24)(H,21,25)/t14-/m0/s1
InChIKeyZCNOLIHLKCVSIR-AWEZNQCLSA-N
XLogP1.73
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-N-ethyl-1-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)acetyl]piperidine-3-carboxamide with MolForge

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Related Compounds

(3R)-1-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-N-propylpiperidine-3-carboxamide
CID 95138868
5-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 134026876
N-(3-oxo-3-pyrrolidin-1-ylpropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 18157094
N-[2-[(3R)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 97024685
N-ethyl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 39903793
N-ethyl-1-propanoylpiperidine-3-carboxamide
CID 68576487
(3R)-N-ethyl-1-(4-methylpentanoyl)piperidine-3-carboxamide
CID 94884745
methyl (3S)-1-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)piperidine-3-carboxylate
CID 78919441
N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 51125676
N-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]thiophene-2-carboxamide
CID 155770296
N-(2-oxopropyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 64997058
N-[(2S)-2-hydroxypropyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 83030886

Frequently Asked Questions

What is the IUPAC name of (3S)-N-ethyl-1-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)acetyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-ethyl-1-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)acetyl]piperidine-3-carboxamide (CID 97028869) is (3S)-N-ethyl-1-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)acetyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-ethyl-1-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)acetyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-ethyl-1-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)acetyl]piperidine-3-carboxamide is CCNC(=O)[C@H]1CCCN(C(=O)CNC(=O)c2cc3c(s2)CCCC3)C1.
What is the InChIKey of (3S)-N-ethyl-1-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)acetyl]piperidine-3-carboxamide?
The InChIKey is ZCNOLIHLKCVSIR-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H27N3O3S/c1-2-20-18(24)14-7-5-9-22(12-14)17(23)11-21-19(25)16-10-13-6-3-4-8-15(13)26-16/h10,14H,2-9,11-12H2,1H3,(H,20,24)(H,21,25)/t14-/m0/s1.
What are the key properties of (3S)-N-ethyl-1-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)acetyl]piperidine-3-carboxamide?
(3S)-N-ethyl-1-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)acetyl]piperidine-3-carboxamide has a molecular weight of 377.51 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-ethyl-1-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)acetyl]piperidine-3-carboxamide is sourced from PubChem (CID 97028869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).