5-(2-methylpropyl)-N-[6-[(2-sulfanylacetyl)amino]hexyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide

C19H28N4O2S3 — CID 71469279

IUPAC5-(2-methylpropyl)-N-[6-[(2-sulfanylacetyl)amino]hexyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
SMILESCC(C)Cc1sc(-c2nccs2)nc1C(=O)NCCCCCCNC(=O)CS
InChIInChI=1S/C19H28N4O2S3/c1-13(2)11-14-16(23-19(28-14)18-22-9-10-27-18)17(25)21-8-6-4-3-5-7-20-15(24)12-26/h9-10,13,26H,3-8,11-12H2,1-2H3,(H,20,24)(H,21,25)
InChIKeyKRQNUIOIJZDFQQ-UHFFFAOYSA-N
MW440.66 g/mol
LogP3.80
Rot. Bonds12

About 5-(2-methylpropyl)-N-[6-[(2-sulfanylacetyl)amino]hexyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide

5-(2-methylpropyl)-N-[6-[(2-sulfanylacetyl)amino]hexyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide (PubChem CID 71469279) has the molecular formula C19H28N4O2S3 and a molecular weight of 440.66 g/mol. Its IUPAC name is 5-(2-methylpropyl)-N-[6-[(2-sulfanylacetyl)amino]hexyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-(2-methylpropyl)-N-[6-[(2-sulfanylacetyl)amino]hexyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
PubChem CID71469279
Molecular FormulaC19H28N4O2S3
Molecular Weight440.66 g/mol
Exact Mass440.14
IUPAC Name5-(2-methylpropyl)-N-[6-[(2-sulfanylacetyl)amino]hexyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
SMILESCC(C)Cc1sc(-c2nccs2)nc1C(=O)NCCCCCCNC(=O)CS
InChIInChI=1S/C19H28N4O2S3/c1-13(2)11-14-16(23-19(28-14)18-22-9-10-27-18)17(25)21-8-6-4-3-5-7-20-15(24)12-26/h9-10,13,26H,3-8,11-12H2,1-2H3,(H,20,24)(H,21,25)
InChIKeyKRQNUIOIJZDFQQ-UHFFFAOYSA-N
XLogP3.80
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.66
LogP ≤ 53.80
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-methylpropyl)-N-[6-[(2-sulfanylacetyl)amino]hexyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-(2-methylpropyl)-N-[6-[(2-sulfanylacetyl)amino]hexyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide (CID 71469279) is 5-(2-methylpropyl)-N-[6-[(2-sulfanylacetyl)amino]hexyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-(2-methylpropyl)-N-[6-[(2-sulfanylacetyl)amino]hexyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-(2-methylpropyl)-N-[6-[(2-sulfanylacetyl)amino]hexyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide is CC(C)Cc1sc(-c2nccs2)nc1C(=O)NCCCCCCNC(=O)CS.
What is the InChIKey of 5-(2-methylpropyl)-N-[6-[(2-sulfanylacetyl)amino]hexyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is KRQNUIOIJZDFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2S3/c1-13(2)11-14-16(23-19(28-14)18-22-9-10-27-18)17(25)21-8-6-4-3-5-7-20-15(24)12-26/h9-10,13,26H,3-8,11-12H2,1-2H3,(H,20,24)(H,21,25).
What are the key properties of 5-(2-methylpropyl)-N-[6-[(2-sulfanylacetyl)amino]hexyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?
5-(2-methylpropyl)-N-[6-[(2-sulfanylacetyl)amino]hexyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 440.66 g/mol, XLogP of 3.80, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropyl)-N-[6-[(2-sulfanylacetyl)amino]hexyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 71469279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).