N-[4-(dimethylamino)butyl]-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide

C15H22N2O2S — CID 63796452

IUPACN-[4-(dimethylamino)butyl]-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
SMILESCN(C)CCCCNC(=O)c1sccc1C#CCCO
InChIInChI=1S/C15H22N2O2S/c1-17(2)10-5-4-9-16-15(19)14-13(8-12-20-14)7-3-6-11-18/h8,12,18H,4-6,9-11H2,1-2H3,(H,16,19)
InChIKeyUBMQCZPQCRNESI-UHFFFAOYSA-N
MW294.42 g/mol
LogP1.55
Rot. Bonds7

About N-[4-(dimethylamino)butyl]-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide

N-[4-(dimethylamino)butyl]-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide (PubChem CID 63796452) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is N-[4-(dimethylamino)butyl]-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)butyl]-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
PubChem CID63796452
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC NameN-[4-(dimethylamino)butyl]-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
SMILESCN(C)CCCCNC(=O)c1sccc1C#CCCO
InChIInChI=1S/C15H22N2O2S/c1-17(2)10-5-4-9-16-15(19)14-13(8-12-20-14)7-3-6-11-18/h8,12,18H,4-6,9-11H2,1-2H3,(H,16,19)
InChIKeyUBMQCZPQCRNESI-UHFFFAOYSA-N
XLogP1.55
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-hydroxybut-1-ynyl)-N-(4-methylpentyl)thiophene-2-carboxamide
CID 63797508
3-(4-hydroxybut-1-ynyl)-N-(2-methylpropyl)thiophene-2-carboxamide
CID 63797586
3-(4-hydroxybut-1-ynyl)-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]thiophene-2-carboxamide
CID 79360345
3-(4-hydroxybut-1-ynyl)-N-[2-(1,3-thiazol-2-yl)ethyl]thiophene-2-carboxamide
CID 63797533
N-[2-(ethylsulfamoyl)ethyl]-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 106342103
N-[4-(dimethylamino)butyl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
CID 79696499
3-(4-hydroxybut-1-ynyl)-N-[(1-methylcyclopropyl)methyl]thiophene-2-carboxamide
CID 114101672
3-(4-hydroxybut-1-ynyl)-N-(2-methylbutyl)thiophene-2-carboxamide
CID 63797666
N-[3-(dimethylamino)propyl]-2-(4-hydroxybut-1-ynyl)-5-methylbenzamide
CID 81112055
3-(4-hydroxybut-1-ynyl)-N-(2-thiomorpholin-4-ylethyl)thiophene-2-carboxamide
CID 106326811
3-(4-hydroxybut-1-ynyl)-N-[2-(1-methylimidazol-2-yl)ethyl]thiophene-2-carboxamide
CID 63796971
N-[2-(dimethylcarbamoylamino)ethyl]-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 83115570

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)butyl]-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide?
The IUPAC name of N-[4-(dimethylamino)butyl]-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide (CID 63796452) is N-[4-(dimethylamino)butyl]-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[4-(dimethylamino)butyl]-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide?
The canonical SMILES for N-[4-(dimethylamino)butyl]-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide is CN(C)CCCCNC(=O)c1sccc1C#CCCO.
What is the InChIKey of N-[4-(dimethylamino)butyl]-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide?
The InChIKey is UBMQCZPQCRNESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-17(2)10-5-4-9-16-15(19)14-13(8-12-20-14)7-3-6-11-18/h8,12,18H,4-6,9-11H2,1-2H3,(H,16,19).
What are the key properties of N-[4-(dimethylamino)butyl]-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide?
N-[4-(dimethylamino)butyl]-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide has a molecular weight of 294.42 g/mol, XLogP of 1.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)butyl]-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide is sourced from PubChem (CID 63796452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).