2-[(5-chlorothiophen-2-yl)carbamoylamino]-N-[4-[(E)-N'-methoxy-N,N-dimethylcarbamimidoyl]phenyl]-2-phenylacetamide

C23H24ClN5O3S — CID 87856277

IUPAC2-[(5-chlorothiophen-2-yl)carbamoylamino]-N-[4-[(E)-N'-methoxy-N,N-dimethylcarbamimidoyl]phenyl]-2-phenylacetamide
SMILESCO/N=C(\c1ccc(NC(=O)C(NC(=O)Nc2ccc(Cl)s2)c2ccccc2)cc1)N(C)C
InChIInChI=1S/C23H24ClN5O3S/c1-29(2)21(28-32-3)16-9-11-17(12-10-16)25-22(30)20(15-7-5-4-6-8-15)27-23(31)26-19-14-13-18(24)33-19/h4-14,20H,1-3H3,(H,25,30)(H2,26,27,31)/b28-21+
InChIKeyDLTAIGUMHIVWGH-SGWCAAJKSA-N
MW486.00 g/mol
LogP4.77
Rot. Bonds7

About 2-[(5-chlorothiophen-2-yl)carbamoylamino]-N-[4-[(E)-N'-methoxy-N,N-dimethylcarbamimidoyl]phenyl]-2-phenylacetamide

2-[(5-chlorothiophen-2-yl)carbamoylamino]-N-[4-[(E)-N'-methoxy-N,N-dimethylcarbamimidoyl]phenyl]-2-phenylacetamide (PubChem CID 87856277) has the molecular formula C23H24ClN5O3S and a molecular weight of 486.00 g/mol. Its IUPAC name is 2-[(5-chlorothiophen-2-yl)carbamoylamino]-N-[4-[(E)-N'-methoxy-N,N-dimethylcarbamimidoyl]phenyl]-2-phenylacetamide.

Molecular Properties

Compound Name2-[(5-chlorothiophen-2-yl)carbamoylamino]-N-[4-[(E)-N'-methoxy-N,N-dimethylcarbamimidoyl]phenyl]-2-phenylacetamide
PubChem CID87856277
Molecular FormulaC23H24ClN5O3S
Molecular Weight486.00 g/mol
Exact Mass485.13
IUPAC Name2-[(5-chlorothiophen-2-yl)carbamoylamino]-N-[4-[(E)-N'-methoxy-N,N-dimethylcarbamimidoyl]phenyl]-2-phenylacetamide
SMILESCO/N=C(\c1ccc(NC(=O)C(NC(=O)Nc2ccc(Cl)s2)c2ccccc2)cc1)N(C)C
InChIInChI=1S/C23H24ClN5O3S/c1-29(2)21(28-32-3)16-9-11-17(12-10-16)25-22(30)20(15-7-5-4-6-8-15)27-23(31)26-19-14-13-18(24)33-19/h4-14,20H,1-3H3,(H,25,30)(H2,26,27,31)/b28-21+
InChIKeyDLTAIGUMHIVWGH-SGWCAAJKSA-N
XLogP4.77
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.00
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(5-chlorothiophen-2-yl)carbamoylamino]-N-[4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-2-phenylacetamide
CID 11318014
2-[(5-chlorothiophen-2-yl)carbamoylamino]-N-[4-[1-(methylaminomethyl)cyclopropyl]phenyl]-2-phenylacetamide
CID 11317340
(2R)-2-[(5-chlorothiophen-2-yl)carbamoylamino]-N-[4-(3-oxomorpholin-4-yl)phenyl]-2-phenylacetamide
CID 10096868
2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2,2-dimethylhydrazinyl)phenyl]-2-phenylacetamide
CID 90820759
2-[(5-chlorothiophen-2-yl)carbamoylamino]-N-[4-[1-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]cyclopropyl]phenyl]-2-phenylacetamide
CID 11238504
5-chloro-N-[2-[4-[1-[(dimethylamino)methyl]cyclopropyl]anilino]-2-oxo-1-phenylethyl]thiophene-2-carboxamide
CID 11190555
N-[2-(4-chloroanilino)-2-oxo-1-phenylethyl]benzamide
CID 15658553
2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-methoxyiminopyrrolidin-1-yl)phenyl]-2-phenylacetamide
CID 85123301
4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]benzoic acid
CID 172731528
2-[(4-chlorophenyl)carbamoylamino]-N-[2-fluoro-4-(methylhydrazinylidene)cyclohexa-1,5-dien-1-yl]-2-phenylacetamide
CID 68697724
(2S)-2-[(4-fluorophenyl)carbamoylamino]-N-hydroxy-2-phenylacetamide
CID 71455830
5-chloro-N-[(1R)-2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-1,3-dimethylpyrazole-4-carboxamide
CID 40567652

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chlorothiophen-2-yl)carbamoylamino]-N-[4-[(E)-N'-methoxy-N,N-dimethylcarbamimidoyl]phenyl]-2-phenylacetamide?
The IUPAC name of 2-[(5-chlorothiophen-2-yl)carbamoylamino]-N-[4-[(E)-N'-methoxy-N,N-dimethylcarbamimidoyl]phenyl]-2-phenylacetamide (CID 87856277) is 2-[(5-chlorothiophen-2-yl)carbamoylamino]-N-[4-[(E)-N'-methoxy-N,N-dimethylcarbamimidoyl]phenyl]-2-phenylacetamide.
What is the SMILES notation for 2-[(5-chlorothiophen-2-yl)carbamoylamino]-N-[4-[(E)-N'-methoxy-N,N-dimethylcarbamimidoyl]phenyl]-2-phenylacetamide?
The canonical SMILES for 2-[(5-chlorothiophen-2-yl)carbamoylamino]-N-[4-[(E)-N'-methoxy-N,N-dimethylcarbamimidoyl]phenyl]-2-phenylacetamide is CO/N=C(\c1ccc(NC(=O)C(NC(=O)Nc2ccc(Cl)s2)c2ccccc2)cc1)N(C)C.
What is the InChIKey of 2-[(5-chlorothiophen-2-yl)carbamoylamino]-N-[4-[(E)-N'-methoxy-N,N-dimethylcarbamimidoyl]phenyl]-2-phenylacetamide?
The InChIKey is DLTAIGUMHIVWGH-SGWCAAJKSA-N. The full InChI is InChI=1S/C23H24ClN5O3S/c1-29(2)21(28-32-3)16-9-11-17(12-10-16)25-22(30)20(15-7-5-4-6-8-15)27-23(31)26-19-14-13-18(24)33-19/h4-14,20H,1-3H3,(H,25,30)(H2,26,27,31)/b28-21+.
What are the key properties of 2-[(5-chlorothiophen-2-yl)carbamoylamino]-N-[4-[(E)-N'-methoxy-N,N-dimethylcarbamimidoyl]phenyl]-2-phenylacetamide?
2-[(5-chlorothiophen-2-yl)carbamoylamino]-N-[4-[(E)-N'-methoxy-N,N-dimethylcarbamimidoyl]phenyl]-2-phenylacetamide has a molecular weight of 486.00 g/mol, XLogP of 4.77, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chlorothiophen-2-yl)carbamoylamino]-N-[4-[(E)-N'-methoxy-N,N-dimethylcarbamimidoyl]phenyl]-2-phenylacetamide is sourced from PubChem (CID 87856277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).