N-[4-oxo-4-(oxolan-2-ylmethylamino)butyl]thiophene-3-carboxamide

C14H20N2O3S — CID 18154527

IUPACN-[4-oxo-4-(oxolan-2-ylmethylamino)butyl]thiophene-3-carboxamide
SMILESO=C(CCCNC(=O)c1ccsc1)NCC1CCCO1
InChIInChI=1S/C14H20N2O3S/c17-13(16-9-12-3-2-7-19-12)4-1-6-15-14(18)11-5-8-20-10-11/h5,8,10,12H,1-4,6-7,9H2,(H,15,18)(H,16,17)
InChIKeyMXESOVGUHJTECS-UHFFFAOYSA-N
MW296.39 g/mol
LogP1.55
Rot. Bonds7

About N-[4-oxo-4-(oxolan-2-ylmethylamino)butyl]thiophene-3-carboxamide

N-[4-oxo-4-(oxolan-2-ylmethylamino)butyl]thiophene-3-carboxamide (PubChem CID 18154527) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is N-[4-oxo-4-(oxolan-2-ylmethylamino)butyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[4-oxo-4-(oxolan-2-ylmethylamino)butyl]thiophene-3-carboxamide
PubChem CID18154527
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC NameN-[4-oxo-4-(oxolan-2-ylmethylamino)butyl]thiophene-3-carboxamide
SMILESO=C(CCCNC(=O)c1ccsc1)NCC1CCCO1
InChIInChI=1S/C14H20N2O3S/c17-13(16-9-12-3-2-7-19-12)4-1-6-15-14(18)11-5-8-20-10-11/h5,8,10,12H,1-4,6-7,9H2,(H,15,18)(H,16,17)
InChIKeyMXESOVGUHJTECS-UHFFFAOYSA-N
XLogP1.55
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[(2S)-oxolan-2-yl]methyl]-2-(thiophene-3-carbonylamino)-1,3-oxazole-4-carboxamide
CID 99872802
N-[3-(3-cyclohexylpropylamino)-3-oxopropyl]thiophene-3-carboxamide
CID 46437044
N-[4-[3-(4-methylpiperidin-1-yl)propylamino]-4-oxobutyl]thiophene-3-carboxamide
CID 35417013
6-oxo-6-(oxolan-2-ylmethylamino)hexanoic acid
CID 43529693
6-acetamido-N-(oxolan-2-ylmethyl)hexanamide
CID 86978113
N-[4-[2-(ethylamino)ethylamino]-4-oxobutyl]thiophene-3-carboxamide;hydrochloride
CID 119506031
N-[[(2S)-oxolan-2-yl]methyl]-3-thiophen-2-ylpropanamide
CID 93174433
N-[4-[(3-methoxy-4-prop-2-enoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]-4-oxobutyl]thiophene-3-carboxamide
CID 24678740
N-[4-[4-(cyclopentanecarbonyl)piperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide
CID 36512324
N-(oxolan-2-ylmethyl)-6-thiophen-3-ylpyridine-3-carboxamide
CID 53149661
N-[4-(4-acetamidoanilino)-4-oxobutyl]thiophene-3-carboxamide
CID 17497888
4-oxo-N-[[(2R)-oxolan-2-yl]methyl]-4-thiophen-2-ylbutanamide
CID 2530381

Frequently Asked Questions

What is the IUPAC name of N-[4-oxo-4-(oxolan-2-ylmethylamino)butyl]thiophene-3-carboxamide?
The IUPAC name of N-[4-oxo-4-(oxolan-2-ylmethylamino)butyl]thiophene-3-carboxamide (CID 18154527) is N-[4-oxo-4-(oxolan-2-ylmethylamino)butyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[4-oxo-4-(oxolan-2-ylmethylamino)butyl]thiophene-3-carboxamide?
The canonical SMILES for N-[4-oxo-4-(oxolan-2-ylmethylamino)butyl]thiophene-3-carboxamide is O=C(CCCNC(=O)c1ccsc1)NCC1CCCO1.
What is the InChIKey of N-[4-oxo-4-(oxolan-2-ylmethylamino)butyl]thiophene-3-carboxamide?
The InChIKey is MXESOVGUHJTECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c17-13(16-9-12-3-2-7-19-12)4-1-6-15-14(18)11-5-8-20-10-11/h5,8,10,12H,1-4,6-7,9H2,(H,15,18)(H,16,17).
What are the key properties of N-[4-oxo-4-(oxolan-2-ylmethylamino)butyl]thiophene-3-carboxamide?
N-[4-oxo-4-(oxolan-2-ylmethylamino)butyl]thiophene-3-carboxamide has a molecular weight of 296.39 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-oxo-4-(oxolan-2-ylmethylamino)butyl]thiophene-3-carboxamide is sourced from PubChem (CID 18154527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).