N-[4-[[5-(cyclohexen-1-yl)-2-methylthiophen-3-yl]-formylamino]cyclohexyl]-2-methylpropanamide;1,4-dimethylcyclohexane;formic acid

C31H50N2O4S — CID 143324485

IUPACN-[4-[[5-(cyclohexen-1-yl)-2-methylthiophen-3-yl]-formylamino]cyclohexyl]-2-methylpropanamide;1,4-dimethylcyclohexane;formic acid
SMILESCC1CCC(C)CC1.Cc1sc(C2=CCCCC2)cc1N(C=O)C1CCC(NC(=O)C(C)C)CC1.O=CO
InChIInChI=1S/C22H32N2O2S.C8H16.CH2O2/c1-15(2)22(26)23-18-9-11-19(12-10-18)24(14-25)20-13-21(27-16(20)3)17-7-5-4-6-8-17;1-7-3-5-8(2)6-4-7;2-1-3/h7,13-15,18-19H,4-6,8-12H2,1-3H3,(H,23,26);7-8H,3-6H2,1-2H3;1H,(H,2,3)
InChIKeyPEEOIVUWZUQVDQ-UHFFFAOYSA-N
MW546.82 g/mol
LogP7.59
Rot. Bonds6

About N-[4-[[5-(cyclohexen-1-yl)-2-methylthiophen-3-yl]-formylamino]cyclohexyl]-2-methylpropanamide;1,4-dimethylcyclohexane;formic acid

N-[4-[[5-(cyclohexen-1-yl)-2-methylthiophen-3-yl]-formylamino]cyclohexyl]-2-methylpropanamide;1,4-dimethylcyclohexane;formic acid (PubChem CID 143324485) has the molecular formula C31H50N2O4S and a molecular weight of 546.82 g/mol. Its IUPAC name is N-[4-[[5-(cyclohexen-1-yl)-2-methylthiophen-3-yl]-formylamino]cyclohexyl]-2-methylpropanamide;1,4-dimethylcyclohexane;formic acid.

Molecular Properties

Compound NameN-[4-[[5-(cyclohexen-1-yl)-2-methylthiophen-3-yl]-formylamino]cyclohexyl]-2-methylpropanamide;1,4-dimethylcyclohexane;formic acid
PubChem CID143324485
Molecular FormulaC31H50N2O4S
Molecular Weight546.82 g/mol
Exact Mass546.35
IUPAC NameN-[4-[[5-(cyclohexen-1-yl)-2-methylthiophen-3-yl]-formylamino]cyclohexyl]-2-methylpropanamide;1,4-dimethylcyclohexane;formic acid
SMILESCC1CCC(C)CC1.Cc1sc(C2=CCCCC2)cc1N(C=O)C1CCC(NC(=O)C(C)C)CC1.O=CO
InChIInChI=1S/C22H32N2O2S.C8H16.CH2O2/c1-15(2)22(26)23-18-9-11-19(12-10-18)24(14-25)20-13-21(27-16(20)3)17-7-5-4-6-8-17;1-7-3-5-8(2)6-4-7;2-1-3/h7,13-15,18-19H,4-6,8-12H2,1-3H3,(H,23,26);7-8H,3-6H2,1-2H3;1H,(H,2,3)
InChIKeyPEEOIVUWZUQVDQ-UHFFFAOYSA-N
XLogP7.59
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.82
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-(cyclohexen-1-yl)-2-methylthiophen-3-yl]-formylamino]cyclohexyl]-2-methylpropanamide;1,4-dimethylcyclohexane;formic acid?
The IUPAC name of N-[4-[[5-(cyclohexen-1-yl)-2-methylthiophen-3-yl]-formylamino]cyclohexyl]-2-methylpropanamide;1,4-dimethylcyclohexane;formic acid (CID 143324485) is N-[4-[[5-(cyclohexen-1-yl)-2-methylthiophen-3-yl]-formylamino]cyclohexyl]-2-methylpropanamide;1,4-dimethylcyclohexane;formic acid.
What is the SMILES notation for N-[4-[[5-(cyclohexen-1-yl)-2-methylthiophen-3-yl]-formylamino]cyclohexyl]-2-methylpropanamide;1,4-dimethylcyclohexane;formic acid?
The canonical SMILES for N-[4-[[5-(cyclohexen-1-yl)-2-methylthiophen-3-yl]-formylamino]cyclohexyl]-2-methylpropanamide;1,4-dimethylcyclohexane;formic acid is CC1CCC(C)CC1.Cc1sc(C2=CCCCC2)cc1N(C=O)C1CCC(NC(=O)C(C)C)CC1.O=CO.
What is the InChIKey of N-[4-[[5-(cyclohexen-1-yl)-2-methylthiophen-3-yl]-formylamino]cyclohexyl]-2-methylpropanamide;1,4-dimethylcyclohexane;formic acid?
The InChIKey is PEEOIVUWZUQVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O2S.C8H16.CH2O2/c1-15(2)22(26)23-18-9-11-19(12-10-18)24(14-25)20-13-21(27-16(20)3)17-7-5-4-6-8-17;1-7-3-5-8(2)6-4-7;2-1-3/h7,13-15,18-19H,4-6,8-12H2,1-3H3,(H,23,26);7-8H,3-6H2,1-2H3;1H,(H,2,3).
What are the key properties of N-[4-[[5-(cyclohexen-1-yl)-2-methylthiophen-3-yl]-formylamino]cyclohexyl]-2-methylpropanamide;1,4-dimethylcyclohexane;formic acid?
N-[4-[[5-(cyclohexen-1-yl)-2-methylthiophen-3-yl]-formylamino]cyclohexyl]-2-methylpropanamide;1,4-dimethylcyclohexane;formic acid has a molecular weight of 546.82 g/mol, XLogP of 7.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-(cyclohexen-1-yl)-2-methylthiophen-3-yl]-formylamino]cyclohexyl]-2-methylpropanamide;1,4-dimethylcyclohexane;formic acid is sourced from PubChem (CID 143324485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).