N-(4-hept-6-enylcyclohexa-2,4-dien-1-yl)-4-(propan-2-ylsulfanylamino)cyclohexa-1,5-diene-1-carboxamide

C23H34N2OS — CID 89073936

IUPACN-(4-hept-6-enylcyclohexa-2,4-dien-1-yl)-4-(propan-2-ylsulfanylamino)cyclohexa-1,5-diene-1-carboxamide
SMILESC=CCCCCCC1=CCC(NC(=O)C2=CCC(NSC(C)C)C=C2)C=C1
InChIInChI=1S/C23H34N2OS/c1-4-5-6-7-8-9-19-10-14-21(15-11-19)24-23(26)20-12-16-22(17-13-20)25-27-18(2)3/h4,10-14,16,18,21-22,25H,1,5-9,15,17H2,2-3H3,(H,24,26)
InChIKeyKVLIBRLKRPFIQW-UHFFFAOYSA-N
MW386.61 g/mol
LogP5.40
Rot. Bonds11

About N-(4-hept-6-enylcyclohexa-2,4-dien-1-yl)-4-(propan-2-ylsulfanylamino)cyclohexa-1,5-diene-1-carboxamide

N-(4-hept-6-enylcyclohexa-2,4-dien-1-yl)-4-(propan-2-ylsulfanylamino)cyclohexa-1,5-diene-1-carboxamide (PubChem CID 89073936) has the molecular formula C23H34N2OS and a molecular weight of 386.61 g/mol. Its IUPAC name is N-(4-hept-6-enylcyclohexa-2,4-dien-1-yl)-4-(propan-2-ylsulfanylamino)cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound NameN-(4-hept-6-enylcyclohexa-2,4-dien-1-yl)-4-(propan-2-ylsulfanylamino)cyclohexa-1,5-diene-1-carboxamide
PubChem CID89073936
Molecular FormulaC23H34N2OS
Molecular Weight386.61 g/mol
Exact Mass386.24
IUPAC NameN-(4-hept-6-enylcyclohexa-2,4-dien-1-yl)-4-(propan-2-ylsulfanylamino)cyclohexa-1,5-diene-1-carboxamide
SMILESC=CCCCCCC1=CCC(NC(=O)C2=CCC(NSC(C)C)C=C2)C=C1
InChIInChI=1S/C23H34N2OS/c1-4-5-6-7-8-9-19-10-14-21(15-11-19)24-23(26)20-12-16-22(17-13-20)25-27-18(2)3/h4,10-14,16,18,21-22,25H,1,5-9,15,17H2,2-3H3,(H,24,26)
InChIKeyKVLIBRLKRPFIQW-UHFFFAOYSA-N
XLogP5.40
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.61
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-hept-6-enylcyclohexa-2,4-dien-1-yl)-4-(propan-2-ylsulfanylamino)cyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of N-(4-hept-6-enylcyclohexa-2,4-dien-1-yl)-4-(propan-2-ylsulfanylamino)cyclohexa-1,5-diene-1-carboxamide (CID 89073936) is N-(4-hept-6-enylcyclohexa-2,4-dien-1-yl)-4-(propan-2-ylsulfanylamino)cyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for N-(4-hept-6-enylcyclohexa-2,4-dien-1-yl)-4-(propan-2-ylsulfanylamino)cyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for N-(4-hept-6-enylcyclohexa-2,4-dien-1-yl)-4-(propan-2-ylsulfanylamino)cyclohexa-1,5-diene-1-carboxamide is C=CCCCCCC1=CCC(NC(=O)C2=CCC(NSC(C)C)C=C2)C=C1.
What is the InChIKey of N-(4-hept-6-enylcyclohexa-2,4-dien-1-yl)-4-(propan-2-ylsulfanylamino)cyclohexa-1,5-diene-1-carboxamide?
The InChIKey is KVLIBRLKRPFIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2OS/c1-4-5-6-7-8-9-19-10-14-21(15-11-19)24-23(26)20-12-16-22(17-13-20)25-27-18(2)3/h4,10-14,16,18,21-22,25H,1,5-9,15,17H2,2-3H3,(H,24,26).
What are the key properties of N-(4-hept-6-enylcyclohexa-2,4-dien-1-yl)-4-(propan-2-ylsulfanylamino)cyclohexa-1,5-diene-1-carboxamide?
N-(4-hept-6-enylcyclohexa-2,4-dien-1-yl)-4-(propan-2-ylsulfanylamino)cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 386.61 g/mol, XLogP of 5.40, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hept-6-enylcyclohexa-2,4-dien-1-yl)-4-(propan-2-ylsulfanylamino)cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 89073936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).