5-(2-methylprop-1-enyl)-N-[3-[(2-sulfanylacetyl)amino]propyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide

C16H20N4O2S3 — CID 71469281

IUPAC5-(2-methylprop-1-enyl)-N-[3-[(2-sulfanylacetyl)amino]propyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
SMILESCC(C)=Cc1sc(-c2nccs2)nc1C(=O)NCCCNC(=O)CS
InChIInChI=1S/C16H20N4O2S3/c1-10(2)8-11-13(20-16(25-11)15-19-6-7-24-15)14(22)18-5-3-4-17-12(21)9-23/h6-8,23H,3-5,9H2,1-2H3,(H,17,21)(H,18,22)
InChIKeyFZUQSPKBDWCMEQ-UHFFFAOYSA-N
MW396.56 g/mol
LogP2.86
Rot. Bonds8

About 5-(2-methylprop-1-enyl)-N-[3-[(2-sulfanylacetyl)amino]propyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide

5-(2-methylprop-1-enyl)-N-[3-[(2-sulfanylacetyl)amino]propyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide (PubChem CID 71469281) has the molecular formula C16H20N4O2S3 and a molecular weight of 396.56 g/mol. Its IUPAC name is 5-(2-methylprop-1-enyl)-N-[3-[(2-sulfanylacetyl)amino]propyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-(2-methylprop-1-enyl)-N-[3-[(2-sulfanylacetyl)amino]propyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
PubChem CID71469281
Molecular FormulaC16H20N4O2S3
Molecular Weight396.56 g/mol
Exact Mass396.07
IUPAC Name5-(2-methylprop-1-enyl)-N-[3-[(2-sulfanylacetyl)amino]propyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
SMILESCC(C)=Cc1sc(-c2nccs2)nc1C(=O)NCCCNC(=O)CS
InChIInChI=1S/C16H20N4O2S3/c1-10(2)8-11-13(20-16(25-11)15-19-6-7-24-15)14(22)18-5-3-4-17-12(21)9-23/h6-8,23H,3-5,9H2,1-2H3,(H,17,21)(H,18,22)
InChIKeyFZUQSPKBDWCMEQ-UHFFFAOYSA-N
XLogP2.86
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methylprop-1-enyl)-N-[3-[(2-sulfanylacetyl)amino]propyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-(2-methylprop-1-enyl)-N-[3-[(2-sulfanylacetyl)amino]propyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide (CID 71469281) is 5-(2-methylprop-1-enyl)-N-[3-[(2-sulfanylacetyl)amino]propyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-(2-methylprop-1-enyl)-N-[3-[(2-sulfanylacetyl)amino]propyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-(2-methylprop-1-enyl)-N-[3-[(2-sulfanylacetyl)amino]propyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide is CC(C)=Cc1sc(-c2nccs2)nc1C(=O)NCCCNC(=O)CS.
What is the InChIKey of 5-(2-methylprop-1-enyl)-N-[3-[(2-sulfanylacetyl)amino]propyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is FZUQSPKBDWCMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S3/c1-10(2)8-11-13(20-16(25-11)15-19-6-7-24-15)14(22)18-5-3-4-17-12(21)9-23/h6-8,23H,3-5,9H2,1-2H3,(H,17,21)(H,18,22).
What are the key properties of 5-(2-methylprop-1-enyl)-N-[3-[(2-sulfanylacetyl)amino]propyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?
5-(2-methylprop-1-enyl)-N-[3-[(2-sulfanylacetyl)amino]propyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 396.56 g/mol, XLogP of 2.86, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylprop-1-enyl)-N-[3-[(2-sulfanylacetyl)amino]propyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 71469281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).