4-chloro-1-N-cyclohexyl-2-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]benzene-1,2-dicarboxamide

C20H22ClN3O2S — CID 46703966

IUPAC4-chloro-1-N-cyclohexyl-2-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]benzene-1,2-dicarboxamide
SMILESCc1ccsc1/C=N/NC(=O)c1cc(Cl)ccc1C(=O)NC1CCCCC1
InChIInChI=1S/C20H22ClN3O2S/c1-13-9-10-27-18(13)12-22-24-20(26)17-11-14(21)7-8-16(17)19(25)23-15-5-3-2-4-6-15/h7-12,15H,2-6H2,1H3,(H,23,25)(H,24,26)/b22-12+
InChIKeyNBRCKRQTRLONFI-WSDLNYQXSA-N
MW403.94 g/mol
LogP4.54
Rot. Bonds5

About 4-chloro-1-N-cyclohexyl-2-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]benzene-1,2-dicarboxamide

4-chloro-1-N-cyclohexyl-2-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]benzene-1,2-dicarboxamide (PubChem CID 46703966) has the molecular formula C20H22ClN3O2S and a molecular weight of 403.94 g/mol. Its IUPAC name is 4-chloro-1-N-cyclohexyl-2-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]benzene-1,2-dicarboxamide.

Molecular Properties

Compound Name4-chloro-1-N-cyclohexyl-2-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]benzene-1,2-dicarboxamide
PubChem CID46703966
Molecular FormulaC20H22ClN3O2S
Molecular Weight403.94 g/mol
Exact Mass403.11
IUPAC Name4-chloro-1-N-cyclohexyl-2-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]benzene-1,2-dicarboxamide
SMILESCc1ccsc1/C=N/NC(=O)c1cc(Cl)ccc1C(=O)NC1CCCCC1
InChIInChI=1S/C20H22ClN3O2S/c1-13-9-10-27-18(13)12-22-24-20(26)17-11-14(21)7-8-16(17)19(25)23-15-5-3-2-4-6-15/h7-12,15H,2-6H2,1H3,(H,23,25)(H,24,26)/b22-12+
InChIKeyNBRCKRQTRLONFI-WSDLNYQXSA-N
XLogP4.54
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.94
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-1-N-cyclohexyl-2-N-[(5-methylfuran-2-yl)methylideneamino]benzene-1,2-dicarboxamide
CID 75212226
5-chloro-N-cyclohexyl-2-methylbenzamide
CID 83407385
2-chloro-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-4-nitrobenzamide
CID 6896329
4-(cyclohexanecarbonylamino)-N-[(3-methylthiophen-2-yl)methylideneamino]benzamide
CID 4509773
5-chloro-N-cycloheptyl-2-fluorobenzamide
CID 9082182
2,5-dimethyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]furan-3-carboxamide
CID 5412705
4-chloro-N-cycloheptyl-2-fluorobenzamide
CID 26002204
(2R)-1-methyl-N-[(3-methylthiophen-2-yl)methylideneamino]piperidine-2-carboxamide
CID 1238328
2-(4-chlorophenyl)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]quinoline-4-carboxamide
CID 6006642
5-chloro-N-cyclohexyl-2-hydrazinylbenzamide
CID 62237687
5-chloro-N-cyclopropyl-2-methylbenzamide;5-chloro-2-methylbenzoic acid
CID 159378418
N-cyclohexyl-2,5-dimethylbenzamide
CID 925443

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-N-cyclohexyl-2-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]benzene-1,2-dicarboxamide?
The IUPAC name of 4-chloro-1-N-cyclohexyl-2-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]benzene-1,2-dicarboxamide (CID 46703966) is 4-chloro-1-N-cyclohexyl-2-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]benzene-1,2-dicarboxamide.
What is the SMILES notation for 4-chloro-1-N-cyclohexyl-2-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]benzene-1,2-dicarboxamide?
The canonical SMILES for 4-chloro-1-N-cyclohexyl-2-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]benzene-1,2-dicarboxamide is Cc1ccsc1/C=N/NC(=O)c1cc(Cl)ccc1C(=O)NC1CCCCC1.
What is the InChIKey of 4-chloro-1-N-cyclohexyl-2-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]benzene-1,2-dicarboxamide?
The InChIKey is NBRCKRQTRLONFI-WSDLNYQXSA-N. The full InChI is InChI=1S/C20H22ClN3O2S/c1-13-9-10-27-18(13)12-22-24-20(26)17-11-14(21)7-8-16(17)19(25)23-15-5-3-2-4-6-15/h7-12,15H,2-6H2,1H3,(H,23,25)(H,24,26)/b22-12+.
What are the key properties of 4-chloro-1-N-cyclohexyl-2-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]benzene-1,2-dicarboxamide?
4-chloro-1-N-cyclohexyl-2-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]benzene-1,2-dicarboxamide has a molecular weight of 403.94 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-N-cyclohexyl-2-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]benzene-1,2-dicarboxamide is sourced from PubChem (CID 46703966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).