2-[(4-ethynylphenyl)carbamoylamino]-N-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-2-thiophen-2-ylacetamide

C25H23N5O2S — CID 11612264

IUPAC2-[(4-ethynylphenyl)carbamoylamino]-N-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-2-thiophen-2-ylacetamide
SMILESC#Cc1ccc(NC(=O)NC(C(=O)Nc2ccc(C3=NCCN3C)cc2)c2cccs2)cc1
InChIInChI=1S/C25H23N5O2S/c1-3-17-6-10-20(11-7-17)28-25(32)29-22(21-5-4-16-33-21)24(31)27-19-12-8-18(9-13-19)23-26-14-15-30(23)2/h1,4-13,16,22H,14-15H2,2H3,(H,27,31)(H2,28,29,32)
InChIKeyUAVYTISYUUUKRR-UHFFFAOYSA-N
MW457.56 g/mol
LogP3.92
Rot. Bonds6

About 2-[(4-ethynylphenyl)carbamoylamino]-N-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-2-thiophen-2-ylacetamide

2-[(4-ethynylphenyl)carbamoylamino]-N-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-2-thiophen-2-ylacetamide (PubChem CID 11612264) has the molecular formula C25H23N5O2S and a molecular weight of 457.56 g/mol. Its IUPAC name is 2-[(4-ethynylphenyl)carbamoylamino]-N-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound Name2-[(4-ethynylphenyl)carbamoylamino]-N-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-2-thiophen-2-ylacetamide
PubChem CID11612264
Molecular FormulaC25H23N5O2S
Molecular Weight457.56 g/mol
Exact Mass457.16
IUPAC Name2-[(4-ethynylphenyl)carbamoylamino]-N-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-2-thiophen-2-ylacetamide
SMILESC#Cc1ccc(NC(=O)NC(C(=O)Nc2ccc(C3=NCCN3C)cc2)c2cccs2)cc1
InChIInChI=1S/C25H23N5O2S/c1-3-17-6-10-20(11-7-17)28-25(32)29-22(21-5-4-16-33-21)24(31)27-19-12-8-18(9-13-19)23-26-14-15-30(23)2/h1,4-13,16,22H,14-15H2,2H3,(H,27,31)(H2,28,29,32)
InChIKeyUAVYTISYUUUKRR-UHFFFAOYSA-N
XLogP3.92
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[(4-chlorophenyl)carbamoylamino]-4-[4-(1-methyl-4,5-dihydroimidazol-2-yl)anilino]-4-oxobutanoic acid
CID 11539529
[(1S)-2-oxo-2-(4-pyridin-4-ylanilino)-1-thiophen-2-ylethyl]carbamic acid
CID 69081151
(2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-3-(4-phenyl-1,3-dioxetan-2-yl)propanamide
CID 70910951
2-[(1-methylpyrazol-4-yl)carbamoylamino]-2-thiophen-2-ylacetic acid
CID 113278892
2-(N-carbamoyl-4-chloroanilino)-N-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-2-thiophen-3-ylacetamide
CID 68695654
2-[(6-methoxy-3-pyridinyl)carbamoylamino]-2-thiophen-2-ylacetic acid
CID 115285096
1-(4-cyanophenyl)-3-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]urea
CID 42951356
4-(4-ethynylanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 89206193
1-phenyl-3-[(1R)-1-thiophen-2-ylethyl]urea
CID 1158599
1-phenyl-3-[(1S)-1-thiophen-2-ylethyl]urea
CID 1158597
1-(4-fluorophenyl)-3-[(4-methylphenyl)-thiophen-2-ylmethyl]urea
CID 17499433
2-(but-3-yn-2-ylcarbamoylamino)-2-thiophen-2-ylacetic acid
CID 114418385

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethynylphenyl)carbamoylamino]-N-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-2-thiophen-2-ylacetamide?
The IUPAC name of 2-[(4-ethynylphenyl)carbamoylamino]-N-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-2-thiophen-2-ylacetamide (CID 11612264) is 2-[(4-ethynylphenyl)carbamoylamino]-N-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-2-thiophen-2-ylacetamide.
What is the SMILES notation for 2-[(4-ethynylphenyl)carbamoylamino]-N-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-2-thiophen-2-ylacetamide?
The canonical SMILES for 2-[(4-ethynylphenyl)carbamoylamino]-N-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-2-thiophen-2-ylacetamide is C#Cc1ccc(NC(=O)NC(C(=O)Nc2ccc(C3=NCCN3C)cc2)c2cccs2)cc1.
What is the InChIKey of 2-[(4-ethynylphenyl)carbamoylamino]-N-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-2-thiophen-2-ylacetamide?
The InChIKey is UAVYTISYUUUKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2S/c1-3-17-6-10-20(11-7-17)28-25(32)29-22(21-5-4-16-33-21)24(31)27-19-12-8-18(9-13-19)23-26-14-15-30(23)2/h1,4-13,16,22H,14-15H2,2H3,(H,27,31)(H2,28,29,32).
What are the key properties of 2-[(4-ethynylphenyl)carbamoylamino]-N-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-2-thiophen-2-ylacetamide?
2-[(4-ethynylphenyl)carbamoylamino]-N-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-2-thiophen-2-ylacetamide has a molecular weight of 457.56 g/mol, XLogP of 3.92, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethynylphenyl)carbamoylamino]-N-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 11612264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).