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

C20H30N2OS — CID 56568813

IUPACN-[1-(3-methylbut-2-enyl)piperidin-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESCC(C)=CCN1CCC(NC(=O)c2cc3c(s2)CCCCC3)CC1
InChIInChI=1S/C20H30N2OS/c1-15(2)8-11-22-12-9-17(10-13-22)21-20(23)19-14-16-6-4-3-5-7-18(16)24-19/h8,14,17H,3-7,9-13H2,1-2H3,(H,21,23)
InChIKeyFSQUNPPQIAQYAV-UHFFFAOYSA-N
MW346.54 g/mol
LogP4.18
Rot. Bonds4

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

N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (PubChem CID 56568813) has the molecular formula C20H30N2OS and a molecular weight of 346.54 g/mol. Its IUPAC name is N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(3-methylbut-2-enyl)piperidin-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
PubChem CID56568813
Molecular FormulaC20H30N2OS
Molecular Weight346.54 g/mol
Exact Mass346.21
IUPAC NameN-[1-(3-methylbut-2-enyl)piperidin-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESCC(C)=CCN1CCC(NC(=O)c2cc3c(s2)CCCCC3)CC1
InChIInChI=1S/C20H30N2OS/c1-15(2)8-11-22-12-9-17(10-13-22)21-20(23)19-14-16-6-4-3-5-7-18(16)24-19/h8,14,17H,3-7,9-13H2,1-2H3,(H,21,23)
InChIKeyFSQUNPPQIAQYAV-UHFFFAOYSA-N
XLogP4.18
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.54
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-cycloheptyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7996122
N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 97010561
N-(1-ethylsulfonylpiperidin-4-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 31835472
N-[1-(cyclohexanecarbonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 55690908
N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 16589845
N-(4-oxocyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 43652917
N-(4-ethylcyclohexyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 112817142
N-(3,3-dimethylcyclopentyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 114550474
N-(8-azabicyclo[3.2.1]octan-3-yl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 119456368
N-[(3R)-1-(2-amino-2-oxoethyl)piperidin-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 95172740
N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 24590497
N-[1-(furan-3-carbonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 38212637

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The IUPAC name of N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (CID 56568813) is N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The canonical SMILES for N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is CC(C)=CCN1CCC(NC(=O)c2cc3c(s2)CCCCC3)CC1.
What is the InChIKey of N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The InChIKey is FSQUNPPQIAQYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2OS/c1-15(2)8-11-22-12-9-17(10-13-22)21-20(23)19-14-16-6-4-3-5-7-18(16)24-19/h8,14,17H,3-7,9-13H2,1-2H3,(H,21,23).
What are the key properties of N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide has a molecular weight of 346.54 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is sourced from PubChem (CID 56568813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).