5-[5-(cyclohexylamino)sulfanyl-2-methylphenyl]-3-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-amine

C21H25N5S2 — CID 144949906

IUPAC5-[5-(cyclohexylamino)sulfanyl-2-methylphenyl]-3-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-amine
SMILESCc1ncc(-c2nc(-c3cc(SNC4CCCCC4)ccc3C)cnc2N)s1
InChIInChI=1S/C21H25N5S2/c1-13-8-9-16(28-26-15-6-4-3-5-7-15)10-17(13)18-11-24-21(22)20(25-18)19-12-23-14(2)27-19/h8-12,15,26H,3-7H2,1-2H3,(H2,22,24)
InChIKeyMIVXFKDOYNWPFM-UHFFFAOYSA-N
MW411.60 g/mol
LogP5.40
Rot. Bonds5

About 5-[5-(cyclohexylamino)sulfanyl-2-methylphenyl]-3-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-amine

5-[5-(cyclohexylamino)sulfanyl-2-methylphenyl]-3-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-amine (PubChem CID 144949906) has the molecular formula C21H25N5S2 and a molecular weight of 411.60 g/mol. Its IUPAC name is 5-[5-(cyclohexylamino)sulfanyl-2-methylphenyl]-3-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-amine.

Molecular Properties

Compound Name5-[5-(cyclohexylamino)sulfanyl-2-methylphenyl]-3-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-amine
PubChem CID144949906
Molecular FormulaC21H25N5S2
Molecular Weight411.60 g/mol
Exact Mass411.16
IUPAC Name5-[5-(cyclohexylamino)sulfanyl-2-methylphenyl]-3-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-amine
SMILESCc1ncc(-c2nc(-c3cc(SNC4CCCCC4)ccc3C)cnc2N)s1
InChIInChI=1S/C21H25N5S2/c1-13-8-9-16(28-26-15-6-4-3-5-7-15)10-17(13)18-11-24-21(22)20(25-18)19-12-23-14(2)27-19/h8-12,15,26H,3-7H2,1-2H3,(H2,22,24)
InChIKeyMIVXFKDOYNWPFM-UHFFFAOYSA-N
XLogP5.40
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.60
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(cyclohexylamino)sulfanyl-2-methylphenyl]-3-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-amine?
The IUPAC name of 5-[5-(cyclohexylamino)sulfanyl-2-methylphenyl]-3-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-amine (CID 144949906) is 5-[5-(cyclohexylamino)sulfanyl-2-methylphenyl]-3-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-amine.
What is the SMILES notation for 5-[5-(cyclohexylamino)sulfanyl-2-methylphenyl]-3-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-amine?
The canonical SMILES for 5-[5-(cyclohexylamino)sulfanyl-2-methylphenyl]-3-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-amine is Cc1ncc(-c2nc(-c3cc(SNC4CCCCC4)ccc3C)cnc2N)s1.
What is the InChIKey of 5-[5-(cyclohexylamino)sulfanyl-2-methylphenyl]-3-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-amine?
The InChIKey is MIVXFKDOYNWPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5S2/c1-13-8-9-16(28-26-15-6-4-3-5-7-15)10-17(13)18-11-24-21(22)20(25-18)19-12-23-14(2)27-19/h8-12,15,26H,3-7H2,1-2H3,(H2,22,24).
What are the key properties of 5-[5-(cyclohexylamino)sulfanyl-2-methylphenyl]-3-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-amine?
5-[5-(cyclohexylamino)sulfanyl-2-methylphenyl]-3-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-amine has a molecular weight of 411.60 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(cyclohexylamino)sulfanyl-2-methylphenyl]-3-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-amine is sourced from PubChem (CID 144949906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).