N-[4-[1-(4-imidazol-1-ylphenyl)ethylamino]-4-oxobutyl]thiophene-2-carboxamide

C20H22N4O2S — CID 42917645

IUPACN-[4-[1-(4-imidazol-1-ylphenyl)ethylamino]-4-oxobutyl]thiophene-2-carboxamide
SMILESCC(NC(=O)CCCNC(=O)c1cccs1)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C20H22N4O2S/c1-15(16-6-8-17(9-7-16)24-12-11-21-14-24)23-19(25)5-2-10-22-20(26)18-4-3-13-27-18/h3-4,6-9,11-15H,2,5,10H2,1H3,(H,22,26)(H,23,25)
InChIKeyICICAXQAJQDNIO-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.32
Rot. Bonds8

About N-[4-[1-(4-imidazol-1-ylphenyl)ethylamino]-4-oxobutyl]thiophene-2-carboxamide

N-[4-[1-(4-imidazol-1-ylphenyl)ethylamino]-4-oxobutyl]thiophene-2-carboxamide (PubChem CID 42917645) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is N-[4-[1-(4-imidazol-1-ylphenyl)ethylamino]-4-oxobutyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[1-(4-imidazol-1-ylphenyl)ethylamino]-4-oxobutyl]thiophene-2-carboxamide
PubChem CID42917645
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC NameN-[4-[1-(4-imidazol-1-ylphenyl)ethylamino]-4-oxobutyl]thiophene-2-carboxamide
SMILESCC(NC(=O)CCCNC(=O)c1cccs1)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C20H22N4O2S/c1-15(16-6-8-17(9-7-16)24-12-11-21-14-24)23-19(25)5-2-10-22-20(26)18-4-3-13-27-18/h3-4,6-9,11-15H,2,5,10H2,1H3,(H,22,26)(H,23,25)
InChIKeyICICAXQAJQDNIO-UHFFFAOYSA-N
XLogP3.32
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.32
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

N-[1-(4-imidazol-1-ylphenyl)ethyl]thiophene-2-carboxamide
CID 4787429
N-[4-[1-[4-(carbamoylamino)phenyl]ethylamino]-4-oxobutyl]thiophene-2-carboxamide
CID 55703070
N-[3-(4-imidazol-1-ylanilino)-3-oxopropyl]thiophene-2-carboxamide
CID 37195585
(3R)-3-acetamido-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-3-thiophen-2-ylpropanamide
CID 29430333
N-[3-[1-(4-bromophenyl)ethylamino]-3-oxopropyl]thiophene-2-carboxamide
CID 18192625
N-[1-(4-imidazol-1-ylphenyl)ethyl]-3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanamide
CID 17471969
N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide
CID 46653778
1-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-3-(4-methylpentyl)urea
CID 33385512
N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-(5-thiophen-2-yltetrazol-2-yl)acetamide
CID 17469446
3-(furan-2-yl)-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]propanamide
CID 35799098
4-(5-chlorothiophen-2-yl)-N-[1-(4-imidazol-1-ylphenyl)ethyl]-4-oxobutanamide
CID 46653852
1,3-bis[1-(4-imidazol-1-ylphenyl)ethyl]urea
CID 174999274

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(4-imidazol-1-ylphenyl)ethylamino]-4-oxobutyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[1-(4-imidazol-1-ylphenyl)ethylamino]-4-oxobutyl]thiophene-2-carboxamide (CID 42917645) is N-[4-[1-(4-imidazol-1-ylphenyl)ethylamino]-4-oxobutyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[1-(4-imidazol-1-ylphenyl)ethylamino]-4-oxobutyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[1-(4-imidazol-1-ylphenyl)ethylamino]-4-oxobutyl]thiophene-2-carboxamide is CC(NC(=O)CCCNC(=O)c1cccs1)c1ccc(-n2ccnc2)cc1.
What is the InChIKey of N-[4-[1-(4-imidazol-1-ylphenyl)ethylamino]-4-oxobutyl]thiophene-2-carboxamide?
The InChIKey is ICICAXQAJQDNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-15(16-6-8-17(9-7-16)24-12-11-21-14-24)23-19(25)5-2-10-22-20(26)18-4-3-13-27-18/h3-4,6-9,11-15H,2,5,10H2,1H3,(H,22,26)(H,23,25).
What are the key properties of N-[4-[1-(4-imidazol-1-ylphenyl)ethylamino]-4-oxobutyl]thiophene-2-carboxamide?
N-[4-[1-(4-imidazol-1-ylphenyl)ethylamino]-4-oxobutyl]thiophene-2-carboxamide has a molecular weight of 382.49 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(4-imidazol-1-ylphenyl)ethylamino]-4-oxobutyl]thiophene-2-carboxamide is sourced from PubChem (CID 42917645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).