2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide

C21H28N6OS — CID 42926593

IUPAC2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
SMILESCC(SCC(=O)NCCC1=CCCCC1)c1nc(N)nc(Nc2ccccc2)n1
InChIInChI=1S/C21H28N6OS/c1-15(29-14-18(28)23-13-12-16-8-4-2-5-9-16)19-25-20(22)27-21(26-19)24-17-10-6-3-7-11-17/h3,6-8,10-11,15H,2,4-5,9,12-14H2,1H3,(H,23,28)(H3,22,24,25,26,27)
InChIKeyIVBHQQSOYMXLAR-UHFFFAOYSA-N
MW412.56 g/mol
LogP4.00
Rot. Bonds9

About 2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide

2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide (PubChem CID 42926593) has the molecular formula C21H28N6OS and a molecular weight of 412.56 g/mol. Its IUPAC name is 2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
PubChem CID42926593
Molecular FormulaC21H28N6OS
Molecular Weight412.56 g/mol
Exact Mass412.20
IUPAC Name2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
SMILESCC(SCC(=O)NCCC1=CCCCC1)c1nc(N)nc(Nc2ccccc2)n1
InChIInChI=1S/C21H28N6OS/c1-15(29-14-18(28)23-13-12-16-8-4-2-5-9-16)19-25-20(22)27-21(26-19)24-17-10-6-3-7-11-17/h3,6-8,10-11,15H,2,4-5,9,12-14H2,1H3,(H,23,28)(H3,22,24,25,26,27)
InChIKeyIVBHQQSOYMXLAR-UHFFFAOYSA-N
XLogP4.00
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide with MolForge

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Related Compounds

2-anilino-N-[2-(cyclohexen-1-yl)ethyl]-6-methylpyrimidine-4-carboxamide
CID 109323426
N-[2-(cyclohexen-1-yl)ethyl]-2-phenylpropanamide
CID 71304909
N-[2-(cyclohexen-1-yl)ethyl]-3-(1-phenylethylamino)propanamide
CID 109014640
N-[2-(cyclohexen-1-yl)ethyl]-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide
CID 112777640
2-(4-anilinophenoxy)-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 18225951
N-[2-(cyclohexen-1-yl)ethyl]-2-quinolin-2-ylsulfanylacetamide
CID 2463036
4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 4670469
2-(2-amino-5-methylphenyl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 79128805
6-[(1R)-1-[(3-methylphenyl)methylsulfanyl]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 25408804
2-[(3-amino-2-pyridinyl)sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 43300568
2-(3-amino-4-oxoquinazolin-2-yl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 53366362
N-[2-(cyclohexen-1-yl)ethyl]-2-[(E)-3-phenylprop-2-enyl]sulfanylacetamide
CID 55352300

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
The IUPAC name of 2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide (CID 42926593) is 2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide.
What is the SMILES notation for 2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
The canonical SMILES for 2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide is CC(SCC(=O)NCCC1=CCCCC1)c1nc(N)nc(Nc2ccccc2)n1.
What is the InChIKey of 2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
The InChIKey is IVBHQQSOYMXLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6OS/c1-15(29-14-18(28)23-13-12-16-8-4-2-5-9-16)19-25-20(22)27-21(26-19)24-17-10-6-3-7-11-17/h3,6-8,10-11,15H,2,4-5,9,12-14H2,1H3,(H,23,28)(H3,22,24,25,26,27).
What are the key properties of 2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide has a molecular weight of 412.56 g/mol, XLogP of 4.00, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide is sourced from PubChem (CID 42926593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).