5-amino-3-methyl-1,2-thiazole-4-carbaldehyde;methylamino N-[(E)-3-oxoprop-1-enyl]methanimidothioate;N-methyl-5-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentan-1-amine

C29H37N7O2S2 — CID 155705166

IUPAC5-amino-3-methyl-1,2-thiazole-4-carbaldehyde;methylamino N-[(E)-3-oxoprop-1-enyl]methanimidothioate;N-methyl-5-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentan-1-amine
SMILESCNCCCCCc1ncc(-c2ccc3ccccc3c2)[nH]1.CNS/C=N/C=C/C=O.Cc1nsc(N)c1C=O
InChIInChI=1S/C19H23N3.C5H6N2OS.C5H8N2OS/c1-20-12-6-2-3-9-19-21-14-18(22-19)17-11-10-15-7-4-5-8-16(15)13-17;1-3-4(2-8)5(6)9-7-3;1-6-9-5-7-3-2-4-8/h4-5,7-8,10-11,13-14,20H,2-3,6,9,12H2,1H3,(H,21,22);2H,6H2,1H3;2-6H,1H3/b;;3-2+,7-5+
InChIKeyQKNLQUHDZBGVIZ-BDDWAKONSA-N
MW579.80 g/mol
LogP5.60
Rot. Bonds12

About 5-amino-3-methyl-1,2-thiazole-4-carbaldehyde;methylamino N-[(E)-3-oxoprop-1-enyl]methanimidothioate;N-methyl-5-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentan-1-amine

5-amino-3-methyl-1,2-thiazole-4-carbaldehyde;methylamino N-[(E)-3-oxoprop-1-enyl]methanimidothioate;N-methyl-5-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentan-1-amine (PubChem CID 155705166) has the molecular formula C29H37N7O2S2 and a molecular weight of 579.80 g/mol. Its IUPAC name is 5-amino-3-methyl-1,2-thiazole-4-carbaldehyde;methylamino N-[(E)-3-oxoprop-1-enyl]methanimidothioate;N-methyl-5-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentan-1-amine.

Molecular Properties

Compound Name5-amino-3-methyl-1,2-thiazole-4-carbaldehyde;methylamino N-[(E)-3-oxoprop-1-enyl]methanimidothioate;N-methyl-5-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentan-1-amine
PubChem CID155705166
Molecular FormulaC29H37N7O2S2
Molecular Weight579.80 g/mol
Exact Mass579.25
IUPAC Name5-amino-3-methyl-1,2-thiazole-4-carbaldehyde;methylamino N-[(E)-3-oxoprop-1-enyl]methanimidothioate;N-methyl-5-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentan-1-amine
SMILESCNCCCCCc1ncc(-c2ccc3ccccc3c2)[nH]1.CNS/C=N/C=C/C=O.Cc1nsc(N)c1C=O
InChIInChI=1S/C19H23N3.C5H6N2OS.C5H8N2OS/c1-20-12-6-2-3-9-19-21-14-18(22-19)17-11-10-15-7-4-5-8-16(15)13-17;1-3-4(2-8)5(6)9-7-3;1-6-9-5-7-3-2-4-8/h4-5,7-8,10-11,13-14,20H,2-3,6,9,12H2,1H3,(H,21,22);2H,6H2,1H3;2-6H,1H3/b;;3-2+,7-5+
InChIKeyQKNLQUHDZBGVIZ-BDDWAKONSA-N
XLogP5.60
TPSA138.15 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.80
LogP ≤ 55.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(methylamino)-N-[5-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]benzamide
CID 155172384
2-[5-[2-(methoxymethyl)phenyl]pentyl]-5-naphthalen-2-yl-1H-imidazole
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7-[5-(6-methoxynaphthalen-2-yl)-1H-imidazol-2-yl]heptanamide
CID 90149185
methanamine;N-methyl-2-(4-phenyl-1,3-thiazol-2-yl)acetamide;7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanal
CID 144617555
3-[5-[4-(difluoromethoxy)phenyl]-1H-imidazol-2-yl]-N-methylpropan-1-amine
CID 60841557
1-(5-naphthalen-2-yl-1H-imidazol-2-yl)propan-2-amine
CID 60842671
2-methyl-N-[(5-naphthalen-2-yl-1H-imidazol-2-yl)methyl]propan-1-amine
CID 63954065
2-methoxy-N-[(5-naphthalen-2-yl-1H-imidazol-2-yl)methyl]ethanamine
CID 63954680
2-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentan-2-amine
CID 60849093
1-[(5S)-5-amino-5-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-3-methylurea
CID 118250050
5-(5-phenyl-1H-imidazol-2-yl)pentan-1-amine
CID 43651216
4-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]thiadiazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 171930193

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-methyl-1,2-thiazole-4-carbaldehyde;methylamino N-[(E)-3-oxoprop-1-enyl]methanimidothioate;N-methyl-5-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentan-1-amine?
The IUPAC name of 5-amino-3-methyl-1,2-thiazole-4-carbaldehyde;methylamino N-[(E)-3-oxoprop-1-enyl]methanimidothioate;N-methyl-5-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentan-1-amine (CID 155705166) is 5-amino-3-methyl-1,2-thiazole-4-carbaldehyde;methylamino N-[(E)-3-oxoprop-1-enyl]methanimidothioate;N-methyl-5-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentan-1-amine.
What is the SMILES notation for 5-amino-3-methyl-1,2-thiazole-4-carbaldehyde;methylamino N-[(E)-3-oxoprop-1-enyl]methanimidothioate;N-methyl-5-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentan-1-amine?
The canonical SMILES for 5-amino-3-methyl-1,2-thiazole-4-carbaldehyde;methylamino N-[(E)-3-oxoprop-1-enyl]methanimidothioate;N-methyl-5-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentan-1-amine is CNCCCCCc1ncc(-c2ccc3ccccc3c2)[nH]1.CNS/C=N/C=C/C=O.Cc1nsc(N)c1C=O.
What is the InChIKey of 5-amino-3-methyl-1,2-thiazole-4-carbaldehyde;methylamino N-[(E)-3-oxoprop-1-enyl]methanimidothioate;N-methyl-5-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentan-1-amine?
The InChIKey is QKNLQUHDZBGVIZ-BDDWAKONSA-N. The full InChI is InChI=1S/C19H23N3.C5H6N2OS.C5H8N2OS/c1-20-12-6-2-3-9-19-21-14-18(22-19)17-11-10-15-7-4-5-8-16(15)13-17;1-3-4(2-8)5(6)9-7-3;1-6-9-5-7-3-2-4-8/h4-5,7-8,10-11,13-14,20H,2-3,6,9,12H2,1H3,(H,21,22);2H,6H2,1H3;2-6H,1H3/b;;3-2+,7-5+.
What are the key properties of 5-amino-3-methyl-1,2-thiazole-4-carbaldehyde;methylamino N-[(E)-3-oxoprop-1-enyl]methanimidothioate;N-methyl-5-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentan-1-amine?
5-amino-3-methyl-1,2-thiazole-4-carbaldehyde;methylamino N-[(E)-3-oxoprop-1-enyl]methanimidothioate;N-methyl-5-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentan-1-amine has a molecular weight of 579.80 g/mol, XLogP of 5.60, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-methyl-1,2-thiazole-4-carbaldehyde;methylamino N-[(E)-3-oxoprop-1-enyl]methanimidothioate;N-methyl-5-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentan-1-amine is sourced from PubChem (CID 155705166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).