N-[2-(cyclohexanecarbonylamino)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide

C22H26N2O4S — CID 55805782

IUPACN-[2-(cyclohexanecarbonylamino)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide
SMILESO=C(NCCNC(=O)C1CCCCC1)c1ccc(-c2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C22H26N2O4S/c25-21(15-4-2-1-3-5-15)23-10-11-24-22(26)20-9-8-19(29-20)16-6-7-17-18(14-16)28-13-12-27-17/h6-9,14-15H,1-5,10-13H2,(H,23,25)(H,24,26)
InChIKeyHKBPRRMGARTGAY-UHFFFAOYSA-N
MW414.53 g/mol
LogP3.61
Rot. Bonds6

About N-[2-(cyclohexanecarbonylamino)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide

N-[2-(cyclohexanecarbonylamino)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide (PubChem CID 55805782) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is N-[2-(cyclohexanecarbonylamino)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexanecarbonylamino)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide
PubChem CID55805782
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC NameN-[2-(cyclohexanecarbonylamino)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide
SMILESO=C(NCCNC(=O)C1CCCCC1)c1ccc(-c2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C22H26N2O4S/c25-21(15-4-2-1-3-5-15)23-10-11-24-22(26)20-9-8-19(29-20)16-6-7-17-18(14-16)28-13-12-27-17/h6-9,14-15H,1-5,10-13H2,(H,23,25)(H,24,26)
InChIKeyHKBPRRMGARTGAY-UHFFFAOYSA-N
XLogP3.61
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pentylthiophene-2-carboxamide
CID 35812191
N-cyclohexyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylthiophene-2-carboxamide
CID 30496126
N-(3-aminobutyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide;hydrochloride
CID 119498871
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]thiophene-2-carboxamide;hydrochloride
CID 120944955
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pyrrolidin-3-ylthiophene-2-carboxamide;hydrochloride
CID 119453518
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]thiophene-2-carboxamide
CID 38212993
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thiophene-2-carboxamide
CID 55933194
N-[2-(cyclohexanecarbonylamino)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide
CID 55806478
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]thiophene-2-carboxamide
CID 112761766
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methylpiperidin-4-yl)thiophene-2-carboxamide
CID 120602550
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-fluorophenyl)-2-hydroxyethyl]thiophene-2-carboxamide
CID 86980953
5-(1,3-benzodioxol-5-yl)-N-cyclohexyl-N-ethylthiophene-2-carboxamide
CID 46082734

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexanecarbonylamino)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide?
The IUPAC name of N-[2-(cyclohexanecarbonylamino)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide (CID 55805782) is N-[2-(cyclohexanecarbonylamino)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-[2-(cyclohexanecarbonylamino)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide?
The canonical SMILES for N-[2-(cyclohexanecarbonylamino)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide is O=C(NCCNC(=O)C1CCCCC1)c1ccc(-c2ccc3c(c2)OCCO3)s1.
What is the InChIKey of N-[2-(cyclohexanecarbonylamino)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide?
The InChIKey is HKBPRRMGARTGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c25-21(15-4-2-1-3-5-15)23-10-11-24-22(26)20-9-8-19(29-20)16-6-7-17-18(14-16)28-13-12-27-17/h6-9,14-15H,1-5,10-13H2,(H,23,25)(H,24,26).
What are the key properties of N-[2-(cyclohexanecarbonylamino)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide?
N-[2-(cyclohexanecarbonylamino)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide has a molecular weight of 414.53 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexanecarbonylamino)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide is sourced from PubChem (CID 55805782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).