N-(3-ethoxypropyl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine-4-carboxamide

C20H30N2O3S — CID 86982203

IUPACN-(3-ethoxypropyl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine-4-carboxamide
SMILESCCOCCCNC(=O)C1CCN(C(=O)c2cc3c(s2)CCCC3)CC1
InChIInChI=1S/C20H30N2O3S/c1-2-25-13-5-10-21-19(23)15-8-11-22(12-9-15)20(24)18-14-16-6-3-4-7-17(16)26-18/h14-15H,2-13H2,1H3,(H,21,23)
InChIKeyVTUDBPPORCKJIW-UHFFFAOYSA-N
MW378.54 g/mol
LogP3.02
Rot. Bonds7

About N-(3-ethoxypropyl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine-4-carboxamide

N-(3-ethoxypropyl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine-4-carboxamide (PubChem CID 86982203) has the molecular formula C20H30N2O3S and a molecular weight of 378.54 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine-4-carboxamide
PubChem CID86982203
Molecular FormulaC20H30N2O3S
Molecular Weight378.54 g/mol
Exact Mass378.20
IUPAC NameN-(3-ethoxypropyl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine-4-carboxamide
SMILESCCOCCCNC(=O)C1CCN(C(=O)c2cc3c(s2)CCCC3)CC1
InChIInChI=1S/C20H30N2O3S/c1-2-25-13-5-10-21-19(23)15-8-11-22(12-9-15)20(24)18-14-16-6-3-4-7-17(16)26-18/h14-15H,2-13H2,1H3,(H,21,23)
InChIKeyVTUDBPPORCKJIW-UHFFFAOYSA-N
XLogP3.02
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(5R)-N-(3-methoxypropyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95108913
(3R)-1-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-N-propylpiperidine-3-carboxamide
CID 95138868
N-benzyl-1-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)piperidine-4-carboxamide
CID 41305146
(5S)-2-(azepane-1-carbonyl)-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95109146
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl(pyrrolidin-1-yl)methanone
CID 60644343
pyrrolidin-1-yl-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperidin-4-yl]methanone
CID 55527772
[4-(bromomethyl)piperidin-1-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone
CID 80678205
1-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide
CID 71899322
(4-aminopiperidin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 43556243
1-(5-amino-2-methylbenzoyl)-N-(3-ethoxypropyl)piperidine-4-carboxamide
CID 120622057
(4-aminopiperidin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 119376648
N-[3-(2-bromoethoxy)propyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 114171460

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxypropyl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine-4-carboxamide?
The IUPAC name of N-(3-ethoxypropyl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine-4-carboxamide (CID 86982203) is N-(3-ethoxypropyl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine-4-carboxamide.
What is the SMILES notation for N-(3-ethoxypropyl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine-4-carboxamide?
The canonical SMILES for N-(3-ethoxypropyl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine-4-carboxamide is CCOCCCNC(=O)C1CCN(C(=O)c2cc3c(s2)CCCC3)CC1.
What is the InChIKey of N-(3-ethoxypropyl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine-4-carboxamide?
The InChIKey is VTUDBPPORCKJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3S/c1-2-25-13-5-10-21-19(23)15-8-11-22(12-9-15)20(24)18-14-16-6-3-4-7-17(16)26-18/h14-15H,2-13H2,1H3,(H,21,23).
What are the key properties of N-(3-ethoxypropyl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine-4-carboxamide?
N-(3-ethoxypropyl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine-4-carboxamide has a molecular weight of 378.54 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxypropyl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine-4-carboxamide is sourced from PubChem (CID 86982203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).