N-(3-pyrrolidin-1-ylpropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

C17H26N2OS — CID 6622893

IUPACN-(3-pyrrolidin-1-ylpropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESO=C(NCCCN1CCCC1)c1csc2c1CCCCC2
InChIInChI=1S/C17H26N2OS/c20-17(18-9-6-12-19-10-4-5-11-19)15-13-21-16-8-3-1-2-7-14(15)16/h13H,1-12H2,(H,18,20)
InChIKeyAYBQDLPRWJXBKZ-UHFFFAOYSA-N
MW306.47 g/mol
LogP3.23
Rot. Bonds5

About N-(3-pyrrolidin-1-ylpropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

N-(3-pyrrolidin-1-ylpropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (PubChem CID 6622893) has the molecular formula C17H26N2OS and a molecular weight of 306.47 g/mol. Its IUPAC name is N-(3-pyrrolidin-1-ylpropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-(3-pyrrolidin-1-ylpropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
PubChem CID6622893
Molecular FormulaC17H26N2OS
Molecular Weight306.47 g/mol
Exact Mass306.18
IUPAC NameN-(3-pyrrolidin-1-ylpropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESO=C(NCCCN1CCCC1)c1csc2c1CCCCC2
InChIInChI=1S/C17H26N2OS/c20-17(18-9-6-12-19-10-4-5-11-19)15-13-21-16-8-3-1-2-7-14(15)16/h13H,1-12H2,(H,18,20)
InChIKeyAYBQDLPRWJXBKZ-UHFFFAOYSA-N
XLogP3.23
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.47
LogP ≤ 53.23
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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Related Compounds

N-[3-(4-ethylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 3244633
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CID 3240025
N-(6-hydroxyhexyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 103919597
N-(2-hydroxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 43394066
N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 20881775
2-methyl-5-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)pentanoic acid
CID 104682041
N-(3-propylsulfanylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 20881787
N-[2-(dibutylamino)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 20881885
N-(3-pyrrolidin-1-ylpropyl)-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide
CID 20913339
5-bromo-N-(3-pyrrolidin-1-ylpropyl)thiophene-3-carboxamide
CID 60735543
4-ethyl-2-fluoro-N-(3-piperidin-1-ylpropyl)benzamide
CID 123849951
3,5-dibromo-N-(3-piperidin-1-ylpropyl)benzamide
CID 107980133

Frequently Asked Questions

What is the IUPAC name of N-(3-pyrrolidin-1-ylpropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The IUPAC name of N-(3-pyrrolidin-1-ylpropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (CID 6622893) is N-(3-pyrrolidin-1-ylpropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.
What is the SMILES notation for N-(3-pyrrolidin-1-ylpropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The canonical SMILES for N-(3-pyrrolidin-1-ylpropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is O=C(NCCCN1CCCC1)c1csc2c1CCCCC2.
What is the InChIKey of N-(3-pyrrolidin-1-ylpropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The InChIKey is AYBQDLPRWJXBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2OS/c20-17(18-9-6-12-19-10-4-5-11-19)15-13-21-16-8-3-1-2-7-14(15)16/h13H,1-12H2,(H,18,20).
What are the key properties of N-(3-pyrrolidin-1-ylpropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
N-(3-pyrrolidin-1-ylpropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide has a molecular weight of 306.47 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-pyrrolidin-1-ylpropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is sourced from PubChem (CID 6622893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).