N-[4-[3-bromo-N-[2-(diethylamino)ethyl]anilino]-4-oxobutyl]thiophene-2-carboxamide

C21H28BrN3O2S — CID 55984089

IUPACN-[4-[3-bromo-N-[2-(diethylamino)ethyl]anilino]-4-oxobutyl]thiophene-2-carboxamide
SMILESCCN(CC)CCN(C(=O)CCCNC(=O)c1cccs1)c1cccc(Br)c1
InChIInChI=1S/C21H28BrN3O2S/c1-3-24(4-2)13-14-25(18-9-5-8-17(22)16-18)20(26)11-6-12-23-21(27)19-10-7-15-28-19/h5,7-10,15-16H,3-4,6,11-14H2,1-2H3,(H,23,27)
InChIKeyPFQNFDOMWLEUQK-UHFFFAOYSA-N
MW466.45 g/mol
LogP4.40
Rot. Bonds11

About N-[4-[3-bromo-N-[2-(diethylamino)ethyl]anilino]-4-oxobutyl]thiophene-2-carboxamide

N-[4-[3-bromo-N-[2-(diethylamino)ethyl]anilino]-4-oxobutyl]thiophene-2-carboxamide (PubChem CID 55984089) has the molecular formula C21H28BrN3O2S and a molecular weight of 466.45 g/mol. Its IUPAC name is N-[4-[3-bromo-N-[2-(diethylamino)ethyl]anilino]-4-oxobutyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[3-bromo-N-[2-(diethylamino)ethyl]anilino]-4-oxobutyl]thiophene-2-carboxamide
PubChem CID55984089
Molecular FormulaC21H28BrN3O2S
Molecular Weight466.45 g/mol
Exact Mass465.11
IUPAC NameN-[4-[3-bromo-N-[2-(diethylamino)ethyl]anilino]-4-oxobutyl]thiophene-2-carboxamide
SMILESCCN(CC)CCN(C(=O)CCCNC(=O)c1cccs1)c1cccc(Br)c1
InChIInChI=1S/C21H28BrN3O2S/c1-3-24(4-2)13-14-25(18-9-5-8-17(22)16-18)20(26)11-6-12-23-21(27)19-10-7-15-28-19/h5,7-10,15-16H,3-4,6,11-14H2,1-2H3,(H,23,27)
InChIKeyPFQNFDOMWLEUQK-UHFFFAOYSA-N
XLogP4.40
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.45
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-(diethylamino)ethylamino]-4-oxobutyl]thiophene-2-carboxamide
CID 78793932
N-[4-[cyclopentyl(ethyl)amino]-4-oxobutyl]thiophene-2-carboxamide
CID 134060864
N-[4-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-4-oxobutyl]thiophene-2-carboxamide
CID 39757384
2-[methyl-[4-(thiophene-2-carbonylamino)butanoyl]amino]acetic acid
CID 43171140
methyl 4-(thiophene-2-carbonylamino)butanoate
CID 60645503
4-(thiophene-2-carbonylamino)butanoic acid
CID 3149370
3-bromo-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
CID 2941785
4-(acetamidomethyl)-N-(3-bromophenyl)-N-[2-(diethylamino)ethyl]benzamide
CID 55985619
N-[2-(N-acetylanilino)ethyl]thiophene-2-carboxamide
CID 113057163
N-[3-[[2-(diethylamino)-2-oxoethyl]-methylamino]-3-oxopropyl]thiophene-2-carboxamide
CID 31370204
N-[3-(N-benzylanilino)-3-oxopropyl]thiophene-2-carboxamide
CID 51183578
N-[3-[(4-bromothiophen-2-yl)methyl-methylamino]-3-oxopropyl]thiophene-2-carboxamide
CID 55742991

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-bromo-N-[2-(diethylamino)ethyl]anilino]-4-oxobutyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[3-bromo-N-[2-(diethylamino)ethyl]anilino]-4-oxobutyl]thiophene-2-carboxamide (CID 55984089) is N-[4-[3-bromo-N-[2-(diethylamino)ethyl]anilino]-4-oxobutyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[3-bromo-N-[2-(diethylamino)ethyl]anilino]-4-oxobutyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[3-bromo-N-[2-(diethylamino)ethyl]anilino]-4-oxobutyl]thiophene-2-carboxamide is CCN(CC)CCN(C(=O)CCCNC(=O)c1cccs1)c1cccc(Br)c1.
What is the InChIKey of N-[4-[3-bromo-N-[2-(diethylamino)ethyl]anilino]-4-oxobutyl]thiophene-2-carboxamide?
The InChIKey is PFQNFDOMWLEUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrN3O2S/c1-3-24(4-2)13-14-25(18-9-5-8-17(22)16-18)20(26)11-6-12-23-21(27)19-10-7-15-28-19/h5,7-10,15-16H,3-4,6,11-14H2,1-2H3,(H,23,27).
What are the key properties of N-[4-[3-bromo-N-[2-(diethylamino)ethyl]anilino]-4-oxobutyl]thiophene-2-carboxamide?
N-[4-[3-bromo-N-[2-(diethylamino)ethyl]anilino]-4-oxobutyl]thiophene-2-carboxamide has a molecular weight of 466.45 g/mol, XLogP of 4.40, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-bromo-N-[2-(diethylamino)ethyl]anilino]-4-oxobutyl]thiophene-2-carboxamide is sourced from PubChem (CID 55984089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).