5-bromo-N-[[4-[4-(but-3-enylamino)butoxy]cyclohexyl]methyl]thiophene-2-carboxamide

C20H31BrN2O2S — CID 141050230

IUPAC5-bromo-N-[[4-[4-(but-3-enylamino)butoxy]cyclohexyl]methyl]thiophene-2-carboxamide
SMILESC=CCCNCCCCOC1CCC(CNC(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C20H31BrN2O2S/c1-2-3-12-22-13-4-5-14-25-17-8-6-16(7-9-17)15-23-20(24)18-10-11-19(21)26-18/h2,10-11,16-17,22H,1,3-9,12-15H2,(H,23,24)
InChIKeySZMCTHCNRGFODS-UHFFFAOYSA-N
MW443.45 g/mol
LogP4.76
Rot. Bonds12

About 5-bromo-N-[[4-[4-(but-3-enylamino)butoxy]cyclohexyl]methyl]thiophene-2-carboxamide

5-bromo-N-[[4-[4-(but-3-enylamino)butoxy]cyclohexyl]methyl]thiophene-2-carboxamide (PubChem CID 141050230) has the molecular formula C20H31BrN2O2S and a molecular weight of 443.45 g/mol. Its IUPAC name is 5-bromo-N-[[4-[4-(but-3-enylamino)butoxy]cyclohexyl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[[4-[4-(but-3-enylamino)butoxy]cyclohexyl]methyl]thiophene-2-carboxamide
PubChem CID141050230
Molecular FormulaC20H31BrN2O2S
Molecular Weight443.45 g/mol
Exact Mass442.13
IUPAC Name5-bromo-N-[[4-[4-(but-3-enylamino)butoxy]cyclohexyl]methyl]thiophene-2-carboxamide
SMILESC=CCCNCCCCOC1CCC(CNC(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C20H31BrN2O2S/c1-2-3-12-22-13-4-5-14-25-17-8-6-16(7-9-17)15-23-20(24)18-10-11-19(21)26-18/h2,10-11,16-17,22H,1,3-9,12-15H2,(H,23,24)
InChIKeySZMCTHCNRGFODS-UHFFFAOYSA-N
XLogP4.76
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[3-hydroxy-3-(oxan-4-yl)propyl]thiophene-2-carboxamide
CID 86266650
5-bromo-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]thiophene-2-carboxamide
CID 91050952
5-bromo-N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]thiophene-2-carboxamide
CID 91431081
5-bromo-N-[[4-[6-(but-3-enylamino)hexoxy]cyclohexyl]methyl]thiophene-2-carboxamide
CID 141050308
5-bromo-N-(cyclohexylmethyl)thiophene-2-carboxamide
CID 35895806
4,5-dibromo-N-(3-cyclohexyloxypropyl)thiophene-2-carboxamide
CID 41938262
5-bromo-N-(oxolan-3-ylmethyl)thiophene-2-carboxamide
CID 47182858
4,5-dibromo-N-[2-(2-methylcyclohexyl)oxyethyl]thiophene-2-carboxamide
CID 47210494
5-bromo-N-(oxan-3-ylmethyl)thiophene-2-carboxamide
CID 47314312
5-bromo-N-(oxan-2-ylmethyl)thiophene-2-carboxamide
CID 47406449
5-bromo-N-(cyclohex-3-en-1-ylmethyl)thiophene-2-carboxamide
CID 47437025
5-bromo-N-[(4-methylcyclohexyl)methyl]thiophene-2-carboxamide
CID 55136826

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[4-[4-(but-3-enylamino)butoxy]cyclohexyl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-[[4-[4-(but-3-enylamino)butoxy]cyclohexyl]methyl]thiophene-2-carboxamide (CID 141050230) is 5-bromo-N-[[4-[4-(but-3-enylamino)butoxy]cyclohexyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[[4-[4-(but-3-enylamino)butoxy]cyclohexyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-[[4-[4-(but-3-enylamino)butoxy]cyclohexyl]methyl]thiophene-2-carboxamide is C=CCCNCCCCOC1CCC(CNC(=O)c2ccc(Br)s2)CC1.
What is the InChIKey of 5-bromo-N-[[4-[4-(but-3-enylamino)butoxy]cyclohexyl]methyl]thiophene-2-carboxamide?
The InChIKey is SZMCTHCNRGFODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BrN2O2S/c1-2-3-12-22-13-4-5-14-25-17-8-6-16(7-9-17)15-23-20(24)18-10-11-19(21)26-18/h2,10-11,16-17,22H,1,3-9,12-15H2,(H,23,24).
What are the key properties of 5-bromo-N-[[4-[4-(but-3-enylamino)butoxy]cyclohexyl]methyl]thiophene-2-carboxamide?
5-bromo-N-[[4-[4-(but-3-enylamino)butoxy]cyclohexyl]methyl]thiophene-2-carboxamide has a molecular weight of 443.45 g/mol, XLogP of 4.76, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[4-[4-(but-3-enylamino)butoxy]cyclohexyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 141050230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).