N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

C20H32N2OS — CID 20881880

IUPACN-[3-(2,6-dimethylpiperidin-1-yl)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESCC1CCCC(C)N1CCCNC(=O)c1csc2c1CCCCC2
InChIInChI=1S/C20H32N2OS/c1-15-8-6-9-16(2)22(15)13-7-12-21-20(23)18-14-24-19-11-5-3-4-10-17(18)19/h14-16H,3-13H2,1-2H3,(H,21,23)
InChIKeyDRXWSZZXLAXBAT-UHFFFAOYSA-N
MW348.56 g/mol
LogP4.40
Rot. Bonds5

About N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (PubChem CID 20881880) has the molecular formula C20H32N2OS and a molecular weight of 348.56 g/mol. Its IUPAC name is N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[3-(2,6-dimethylpiperidin-1-yl)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
PubChem CID20881880
Molecular FormulaC20H32N2OS
Molecular Weight348.56 g/mol
Exact Mass348.22
IUPAC NameN-[3-(2,6-dimethylpiperidin-1-yl)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESCC1CCCC(C)N1CCCNC(=O)c1csc2c1CCCCC2
InChIInChI=1S/C20H32N2OS/c1-15-8-6-9-16(2)22(15)13-7-12-21-20(23)18-14-24-19-11-5-3-4-10-17(18)19/h14-16H,3-13H2,1-2H3,(H,21,23)
InChIKeyDRXWSZZXLAXBAT-UHFFFAOYSA-N
XLogP4.40
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.56
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The IUPAC name of N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (CID 20881880) is N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.
What is the SMILES notation for N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The canonical SMILES for N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is CC1CCCC(C)N1CCCNC(=O)c1csc2c1CCCCC2.
What is the InChIKey of N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The InChIKey is DRXWSZZXLAXBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2OS/c1-15-8-6-9-16(2)22(15)13-7-12-21-20(23)18-14-24-19-11-5-3-4-10-17(18)19/h14-16H,3-13H2,1-2H3,(H,21,23).
What are the key properties of N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide has a molecular weight of 348.56 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is sourced from PubChem (CID 20881880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).