4-(tert-butylsulfanylamino)-N-[(2Z,4E)-4-(cyclohexanecarbonylamino)octa-2,4-dienyl]cyclohexane-1-carboxamide

C26H45N3O2S — CID 89154090

IUPAC4-(tert-butylsulfanylamino)-N-[(2Z,4E)-4-(cyclohexanecarbonylamino)octa-2,4-dienyl]cyclohexane-1-carboxamide
SMILESCCC/C=C(\C=C/CNC(=O)C1CCC(NSC(C)(C)C)CC1)NC(=O)C1CCCCC1
InChIInChI=1S/C26H45N3O2S/c1-5-6-13-22(28-25(31)20-11-8-7-9-12-20)14-10-19-27-24(30)21-15-17-23(18-16-21)29-32-26(2,3)4/h10,13-14,20-21,23,29H,5-9,11-12,15-19H2,1-4H3,(H,27,30)(H,28,31)/b14-10-,22-13+
InChIKeyIBUSGKLHYXODPI-UUMMHQTISA-N
MW463.73 g/mol
LogP5.63
Rot. Bonds10

About 4-(tert-butylsulfanylamino)-N-[(2Z,4E)-4-(cyclohexanecarbonylamino)octa-2,4-dienyl]cyclohexane-1-carboxamide

4-(tert-butylsulfanylamino)-N-[(2Z,4E)-4-(cyclohexanecarbonylamino)octa-2,4-dienyl]cyclohexane-1-carboxamide (PubChem CID 89154090) has the molecular formula C26H45N3O2S and a molecular weight of 463.73 g/mol. Its IUPAC name is 4-(tert-butylsulfanylamino)-N-[(2Z,4E)-4-(cyclohexanecarbonylamino)octa-2,4-dienyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(tert-butylsulfanylamino)-N-[(2Z,4E)-4-(cyclohexanecarbonylamino)octa-2,4-dienyl]cyclohexane-1-carboxamide
PubChem CID89154090
Molecular FormulaC26H45N3O2S
Molecular Weight463.73 g/mol
Exact Mass463.32
IUPAC Name4-(tert-butylsulfanylamino)-N-[(2Z,4E)-4-(cyclohexanecarbonylamino)octa-2,4-dienyl]cyclohexane-1-carboxamide
SMILESCCC/C=C(\C=C/CNC(=O)C1CCC(NSC(C)(C)C)CC1)NC(=O)C1CCCCC1
InChIInChI=1S/C26H45N3O2S/c1-5-6-13-22(28-25(31)20-11-8-7-9-12-20)14-10-19-27-24(30)21-15-17-23(18-16-21)29-32-26(2,3)4/h10,13-14,20-21,23,29H,5-9,11-12,15-19H2,1-4H3,(H,27,30)(H,28,31)/b14-10-,22-13+
InChIKeyIBUSGKLHYXODPI-UUMMHQTISA-N
XLogP5.63
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.73
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

4-amino-N-(4-propan-2-ylcyclohexa-2,4-dien-1-yl)cyclohexane-1-carboxamide
CID 70974460
N-(2,3,7,7a-tetrahydro-1H-inden-5-yl)-4-(2-methylbutan-2-ylsulfinylamino)cyclohexane-1-carboxamide
CID 71040349
N-[4-[5-(tert-butylsulfonylamino)pentanoylamino]cyclohexa-2,4-dien-1-yl]cyclohexanecarboxamide
CID 71040593
4-amino-N-(4-amino-2-methyl-3-sulfanylcyclohexa-2,4-dien-1-yl)cyclohexane-1-carboxamide
CID 89073764
4-amino-N-[(3Z,5Z)-5-ethylidenenona-1,3-dien-2-yl]cyclohexane-1-carboxamide
CID 89073783
4-amino-N-[(3E,5E)-6-methyldeca-1,3,5-trien-3-yl]cyclohexane-1-carboxamide
CID 89153819
N-[(2E,4Z,6E,7Z)-4-buta-1,3-dien-2-yl-6-ethylidene-7-prop-1-en-2-ylsulfanylnona-2,4,7-trien-2-yl]-4-(dimethylamino)cyclohexane-1-carboxamide
CID 142584630
3-[1-[[1-[[(3E,5Z)-3-aminoocta-1,3,5-trien-2-yl]sulfanylamino]cyclohexanecarbonyl]amino]propyl]-1,5-dimethylcyclohexane-1-carboxamide
CID 144522306
ethane;N-[(3E)-5-methylhexa-1,3,5-trien-3-yl]-4-(prop-2-enoylamino)cyclohexane-1-carboxamide
CID 177358874
4-[(2-cyclohexylacetyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]cyclohexane-1-carboxamide
CID 86878551
N-[(3E)-5-methylhexa-1,3,5-trien-3-yl]-4-(prop-2-enoylamino)cyclohexane-1-carboxamide
CID 177358875

Frequently Asked Questions

What is the IUPAC name of 4-(tert-butylsulfanylamino)-N-[(2Z,4E)-4-(cyclohexanecarbonylamino)octa-2,4-dienyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-(tert-butylsulfanylamino)-N-[(2Z,4E)-4-(cyclohexanecarbonylamino)octa-2,4-dienyl]cyclohexane-1-carboxamide (CID 89154090) is 4-(tert-butylsulfanylamino)-N-[(2Z,4E)-4-(cyclohexanecarbonylamino)octa-2,4-dienyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(tert-butylsulfanylamino)-N-[(2Z,4E)-4-(cyclohexanecarbonylamino)octa-2,4-dienyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-(tert-butylsulfanylamino)-N-[(2Z,4E)-4-(cyclohexanecarbonylamino)octa-2,4-dienyl]cyclohexane-1-carboxamide is CCC/C=C(\C=C/CNC(=O)C1CCC(NSC(C)(C)C)CC1)NC(=O)C1CCCCC1.
What is the InChIKey of 4-(tert-butylsulfanylamino)-N-[(2Z,4E)-4-(cyclohexanecarbonylamino)octa-2,4-dienyl]cyclohexane-1-carboxamide?
The InChIKey is IBUSGKLHYXODPI-UUMMHQTISA-N. The full InChI is InChI=1S/C26H45N3O2S/c1-5-6-13-22(28-25(31)20-11-8-7-9-12-20)14-10-19-27-24(30)21-15-17-23(18-16-21)29-32-26(2,3)4/h10,13-14,20-21,23,29H,5-9,11-12,15-19H2,1-4H3,(H,27,30)(H,28,31)/b14-10-,22-13+.
What are the key properties of 4-(tert-butylsulfanylamino)-N-[(2Z,4E)-4-(cyclohexanecarbonylamino)octa-2,4-dienyl]cyclohexane-1-carboxamide?
4-(tert-butylsulfanylamino)-N-[(2Z,4E)-4-(cyclohexanecarbonylamino)octa-2,4-dienyl]cyclohexane-1-carboxamide has a molecular weight of 463.73 g/mol, XLogP of 5.63, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylsulfanylamino)-N-[(2Z,4E)-4-(cyclohexanecarbonylamino)octa-2,4-dienyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 89154090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).