N-[4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide

C21H23N3O3S — CID 1416489

IUPACN-[4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide
SMILESO=C(/C=C/c1cccs1)NNC(=O)c1ccc(NC(=O)C2CCCCC2)cc1
InChIInChI=1S/C21H23N3O3S/c25-19(13-12-18-7-4-14-28-18)23-24-21(27)16-8-10-17(11-9-16)22-20(26)15-5-2-1-3-6-15/h4,7-15H,1-3,5-6H2,(H,22,26)(H,23,25)(H,24,27)/b13-12+
InChIKeyPBFMJILXVPJOQH-OUKQBFOZSA-N
MW397.50 g/mol
LogP3.74
Rot. Bonds5

About N-[4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide

N-[4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide (PubChem CID 1416489) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is N-[4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide
PubChem CID1416489
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC NameN-[4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide
SMILESO=C(/C=C/c1cccs1)NNC(=O)c1ccc(NC(=O)C2CCCCC2)cc1
InChIInChI=1S/C21H23N3O3S/c25-19(13-12-18-7-4-14-28-18)23-24-21(27)16-8-10-17(11-9-16)22-20(26)15-5-2-1-3-6-15/h4,7-15H,1-3,5-6H2,(H,22,26)(H,23,25)(H,24,27)/b13-12+
InChIKeyPBFMJILXVPJOQH-OUKQBFOZSA-N
XLogP3.74
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 6301733
4-chloro-N'-[(E)-3-thiophen-2-ylprop-2-enoyl]benzohydrazide
CID 922928
2-methyl-N-[4-[(3-thiophen-2-ylprop-2-enoylamino)carbamoyl]phenyl]benzamide
CID 3391223
N-[4-[[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 17176112
4-ethyl-N'-[(E)-3-thiophen-2-ylprop-2-enoyl]benzohydrazide
CID 8879645
N-[4-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 17195599
N-[4-[[3-(4-fluorophenyl)prop-2-enoylamino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 3415517
N-[4-[[3-(2-chlorophenyl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 4510040
4-tert-butyl-N-[4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]benzamide
CID 6274889
N-[4-[[3-(furan-2-yl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 4510725
methyl 4-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamoyl]benzoate
CID 17178384
(E)-N-(4-hydroxyphenyl)-3-thiophen-2-ylprop-2-enamide
CID 28739526

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide?
The IUPAC name of N-[4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide (CID 1416489) is N-[4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide?
The canonical SMILES for N-[4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide is O=C(/C=C/c1cccs1)NNC(=O)c1ccc(NC(=O)C2CCCCC2)cc1.
What is the InChIKey of N-[4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide?
The InChIKey is PBFMJILXVPJOQH-OUKQBFOZSA-N. The full InChI is InChI=1S/C21H23N3O3S/c25-19(13-12-18-7-4-14-28-18)23-24-21(27)16-8-10-17(11-9-16)22-20(26)15-5-2-1-3-6-15/h4,7-15H,1-3,5-6H2,(H,22,26)(H,23,25)(H,24,27)/b13-12+.
What are the key properties of N-[4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide?
N-[4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide has a molecular weight of 397.50 g/mol, XLogP of 3.74, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide is sourced from PubChem (CID 1416489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).