1-[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide

C21H33N3O3S — CID 55851616

IUPAC1-[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide
SMILESCCOCCCNC(=O)C1CCN(C(C)C(=O)N2CCc3sccc3C2)CC1
InChIInChI=1S/C21H33N3O3S/c1-3-27-13-4-9-22-20(25)17-5-10-23(11-6-17)16(2)21(26)24-12-7-19-18(15-24)8-14-28-19/h8,14,16-17H,3-7,9-13,15H2,1-2H3,(H,22,25)
InChIKeyYLYIIJPDDLYZKN-UHFFFAOYSA-N
MW407.58 g/mol
LogP2.28
Rot. Bonds8

About 1-[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide

1-[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide (PubChem CID 55851616) has the molecular formula C21H33N3O3S and a molecular weight of 407.58 g/mol. Its IUPAC name is 1-[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide
PubChem CID55851616
Molecular FormulaC21H33N3O3S
Molecular Weight407.58 g/mol
Exact Mass407.22
IUPAC Name1-[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide
SMILESCCOCCCNC(=O)C1CCN(C(C)C(=O)N2CCc3sccc3C2)CC1
InChIInChI=1S/C21H33N3O3S/c1-3-27-13-4-9-22-20(25)17-5-10-23(11-6-17)16(2)21(26)24-12-7-19-18(15-24)8-14-28-19/h8,14,16-17H,3-7,9-13,15H2,1-2H3,(H,22,25)
InChIKeyYLYIIJPDDLYZKN-UHFFFAOYSA-N
XLogP2.28
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide?
The IUPAC name of 1-[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide (CID 55851616) is 1-[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide is CCOCCCNC(=O)C1CCN(C(C)C(=O)N2CCc3sccc3C2)CC1.
What is the InChIKey of 1-[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide?
The InChIKey is YLYIIJPDDLYZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3S/c1-3-27-13-4-9-22-20(25)17-5-10-23(11-6-17)16(2)21(26)24-12-7-19-18(15-24)8-14-28-19/h8,14,16-17H,3-7,9-13,15H2,1-2H3,(H,22,25).
What are the key properties of 1-[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide?
1-[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide has a molecular weight of 407.58 g/mol, XLogP of 2.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide is sourced from PubChem (CID 55851616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).