4-[[4-cyclohexyl-N-[(2,5-dichlorothiophen-3-yl)carbamoyl]anilino]methyl]-N-(N'-diazenylcarbamimidoyl)benzamide

C26H27Cl2N7O2S — CID 142027222

IUPAC4-[[4-cyclohexyl-N-[(2,5-dichlorothiophen-3-yl)carbamoyl]anilino]methyl]-N-(N'-diazenylcarbamimidoyl)benzamide
SMILES[H]/N=N/N=C(N)NC(=O)c1ccc(CN(C(=O)Nc2cc(Cl)sc2Cl)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C26H27Cl2N7O2S/c27-22-14-21(23(28)38-22)31-26(37)35(20-12-10-18(11-13-20)17-4-2-1-3-5-17)15-16-6-8-19(9-7-16)24(36)32-25(29)33-34-30/h6-14,17H,1-5,15H2,(H,31,37)(H4,29,30,32,33,36)
InChIKeyMMRJCUAJIWQMSH-UHFFFAOYSA-N
MW572.52 g/mol
LogP7.33
Rot. Bonds7

About 4-[[4-cyclohexyl-N-[(2,5-dichlorothiophen-3-yl)carbamoyl]anilino]methyl]-N-(N'-diazenylcarbamimidoyl)benzamide

4-[[4-cyclohexyl-N-[(2,5-dichlorothiophen-3-yl)carbamoyl]anilino]methyl]-N-(N'-diazenylcarbamimidoyl)benzamide (PubChem CID 142027222) has the molecular formula C26H27Cl2N7O2S and a molecular weight of 572.52 g/mol. Its IUPAC name is 4-[[4-cyclohexyl-N-[(2,5-dichlorothiophen-3-yl)carbamoyl]anilino]methyl]-N-(N'-diazenylcarbamimidoyl)benzamide.

Molecular Properties

Compound Name4-[[4-cyclohexyl-N-[(2,5-dichlorothiophen-3-yl)carbamoyl]anilino]methyl]-N-(N'-diazenylcarbamimidoyl)benzamide
PubChem CID142027222
Molecular FormulaC26H27Cl2N7O2S
Molecular Weight572.52 g/mol
Exact Mass571.13
IUPAC Name4-[[4-cyclohexyl-N-[(2,5-dichlorothiophen-3-yl)carbamoyl]anilino]methyl]-N-(N'-diazenylcarbamimidoyl)benzamide
SMILES[H]/N=N/N=C(N)NC(=O)c1ccc(CN(C(=O)Nc2cc(Cl)sc2Cl)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C26H27Cl2N7O2S/c27-22-14-21(23(28)38-22)31-26(37)35(20-12-10-18(11-13-20)17-4-2-1-3-5-17)15-16-6-8-19(9-7-16)24(36)32-25(29)33-34-30/h6-14,17H,1-5,15H2,(H,31,37)(H4,29,30,32,33,36)
InChIKeyMMRJCUAJIWQMSH-UHFFFAOYSA-N
XLogP7.33
TPSA136.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.52
LogP ≤ 57.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'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

4-[[4-cyclohexyl-N-[4-(4-nitrophenyl)butanoyl]anilino]methyl]-N-(N'-diazenylcarbamimidoyl)benzamide
CID 173338116
4-[[4-cyclohexyl-N-(2-phenylethylcarbamoyl)anilino]methyl]-N-[N'-(methyldiazenyl)carbamimidoyl]benzamide
CID 173076089
4-[[N-[[7-amino-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(N'-diazenylcarbamimidoyl)benzamide
CID 142027458
N-(N'-diazenylcarbamimidoyl)-4-[[4-piperidin-1-yl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzamide
CID 163449740
[N-[4-[(4-cyclohexyl-N-(4-cyclohexylbenzoyl)anilino)methyl]benzoyl]carbamohydrazonoyl]iminoazanium
CID 163818251
4-[[4-cyclohexyl-N-[(3,5-dichlorophenyl)methylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23549971
dimethyl 5-[[(4-butan-2-ylphenyl)-[[4-[(N'-diazenylcarbamimidoyl)carbamoyl]phenyl]methyl]carbamoyl]amino]benzene-1,3-dicarboxylate
CID 136649422
5-[[(4-cyclohexylphenyl)-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]carbamoyl]amino]thiophene-2-sulfinic acid
CID 59117007
4-[[4-cyclohexyl-N-[[2-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]-N-(N-methyliminocarbamohydrazonoyl)benzamide
CID 173338096
(2R)-3-[[4-[[4-cyclohexyl-N-[(5,6-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 59062686
3-[[4-[[N-[(3-chlorophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
CID 20584839
3-[[[4-[[amino(diazenyl)methylidene]carbamoyl]phenyl]methyl-(4-cyclohexylphenyl)carbamoyl]amino]-N-butylbenzamide
CID 142027387

Frequently Asked Questions

What is the IUPAC name of 4-[[4-cyclohexyl-N-[(2,5-dichlorothiophen-3-yl)carbamoyl]anilino]methyl]-N-(N'-diazenylcarbamimidoyl)benzamide?
The IUPAC name of 4-[[4-cyclohexyl-N-[(2,5-dichlorothiophen-3-yl)carbamoyl]anilino]methyl]-N-(N'-diazenylcarbamimidoyl)benzamide (CID 142027222) is 4-[[4-cyclohexyl-N-[(2,5-dichlorothiophen-3-yl)carbamoyl]anilino]methyl]-N-(N'-diazenylcarbamimidoyl)benzamide.
What is the SMILES notation for 4-[[4-cyclohexyl-N-[(2,5-dichlorothiophen-3-yl)carbamoyl]anilino]methyl]-N-(N'-diazenylcarbamimidoyl)benzamide?
The canonical SMILES for 4-[[4-cyclohexyl-N-[(2,5-dichlorothiophen-3-yl)carbamoyl]anilino]methyl]-N-(N'-diazenylcarbamimidoyl)benzamide is [H]/N=N/N=C(N)NC(=O)c1ccc(CN(C(=O)Nc2cc(Cl)sc2Cl)c2ccc(C3CCCCC3)cc2)cc1.
What is the InChIKey of 4-[[4-cyclohexyl-N-[(2,5-dichlorothiophen-3-yl)carbamoyl]anilino]methyl]-N-(N'-diazenylcarbamimidoyl)benzamide?
The InChIKey is MMRJCUAJIWQMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N7O2S/c27-22-14-21(23(28)38-22)31-26(37)35(20-12-10-18(11-13-20)17-4-2-1-3-5-17)15-16-6-8-19(9-7-16)24(36)32-25(29)33-34-30/h6-14,17H,1-5,15H2,(H,31,37)(H4,29,30,32,33,36).
What are the key properties of 4-[[4-cyclohexyl-N-[(2,5-dichlorothiophen-3-yl)carbamoyl]anilino]methyl]-N-(N'-diazenylcarbamimidoyl)benzamide?
4-[[4-cyclohexyl-N-[(2,5-dichlorothiophen-3-yl)carbamoyl]anilino]methyl]-N-(N'-diazenylcarbamimidoyl)benzamide has a molecular weight of 572.52 g/mol, XLogP of 7.33, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-cyclohexyl-N-[(2,5-dichlorothiophen-3-yl)carbamoyl]anilino]methyl]-N-(N'-diazenylcarbamimidoyl)benzamide is sourced from PubChem (CID 142027222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).